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1000018 25 6 | Cheminformatics

Chemical : Ethyl 1-[(tert-butoxycarbonyl)sulfamoyl]piperidine-4-carboxylate

Casrn : 1000018-25-6

MolName : Ethyl 1-[(tert-butoxycarbonyl)sulfamoyl]piperidine-4-carboxylate

MolecularFormula : C13H24N2O6S

Smiles : CCOC(C(CC1)CCN1S(NC(OC(C)(C)C)=O)(=O)=O)=O

InChI : InChI=1S/C13H24N2O6S/c1-5-20-11(16)10-6-8-15(9-7-10)22(18,19)14-12(17)21-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17)

InChIK : HWLHFRDIBQJGNI-UHFFFAOYSA-N

CanonicalSyTyLFy : b3fe566a8f84f8de

TotalMolweight : 336.408

Molweight : 336.408

MonoisotopicMass : 336.135508

CLogP : 1.6138

CLogS : -2.359

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 246.59

Relative PSA : 0.36364

PolarSurfaceArea : 110.39

Druglikeness : -32.405

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.63636

Molecula Flexibility : 0.67155

Molecular Complexity : 0.68031

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 14

Symmetricatoms : 5

Amides : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100-17-4nonenonenoneC7H7NO3153.137-7.2945
1000-78-8highlownoneC11H24N2184.326-10.254
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100-70-9nonenonenoneC6H4N2104.112-6.0498
100-51-6highhighhighC7H8O108.14-2.2456
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100-39-0highhighnoneC7H7Br171.037-7.8241
100010-99-9nonenonenoneC11H24O2188.31-23.185
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000284-35-4nonenonehighC16H24O4280.363-11.936
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100009-99-2lowhighnoneC21H25NO4355.4332.9337
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000269-65-7nonenonenoneC12H19N3205.3040.25629
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100007-55-4nonenonenoneC35H39O19763.676-1.2907
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100-46-9nonenonenoneC7H9N107.155-2.0712
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100-10-7nonehighhighC9H11NO149.192-1.8715
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100005-12-7nonenonelowC11H10NCl191.662.2675
10002-30-9nonenonenoneC12H9NOS215.2750.083087
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100016-58-8nonehighnoneC19H19NO5341.3621.8385
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100-18-5nonenonenoneC12H18162.275-2.5088
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100-63-0highhighnoneC6H8N2108.144-4.3224
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
1000018-39-2highhighlowC13H20N2O2S268.381.9315
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449