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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
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-92-5nonenonenoneC11H17N163.2631.1672
100031-92-3nonenonehighC10H30OSi4278.691-53.619
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100-97-0highhighhighC6H12N4140.1891.5849
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100005-12-7nonenonelowC11H10NCl191.662.2675
100-66-3highnonehighC7H8O108.14-2.0846
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100-91-4nonenonehighC17H25NO3291.393.3475
100-86-7nonenonenoneC10H14O150.22-2.4187
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100-48-1nonenonenoneC6H4N2104.112-6.0498
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100011-00-5nonenonenoneC15H24O2236.354-18.044
10001-13-5nonenonehighC12H22N2O210.323.9217
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
1000-87-9nonenonenoneC7H1296.1723-2.6557
100-07-2highhighlowC8H7O2Cl170.595-10.49
100-41-4highhighhighC8H10106.167-2.68
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
10001-08-8nonenonehighC11H22N2O198.309-3.1037
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100-45-8nonenonehighC7H9N107.155-10.018
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
10002-97-8nonenonenoneC18H30O2278.4340.24997
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100-09-4nonenonenoneC8H8O3152.149-1.597
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100-70-9nonenonenoneC6H4N2104.112-6.0498
1000-82-4lowhighhighC2H6N2O290.08160.41759
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000-63-1nonenonehighC8H18O130.23-19.78
100020-95-9highnonelowC12H17OCl212.719-11.962
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
10-00-4nonenonenoneC28H34O8498.57-4.8409
100-18-5nonenonenoneC12H18162.275-2.5088
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100004-94-2nonenonenoneC13H11NO2213.235-1.5864