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1000018 39 2 | Cheminformatics

Chemical : 4-(Methanesulfonyl)-3-(3-methylpiperidin-1-yl)aniline

Casrn : 1000018-39-2

MolName : 4-(Methanesulfonyl)-3-(3-methylpiperidin-1-yl)aniline

MolecularFormula : C13H20N2O2S

Smiles : CC(CCC1)CN1c(cc(cc1)N)c1S(C)(=O)=O

InChI : InChI=1S/C13H20N2O2S/c1-10-4-3-7-15(9-10)12-8-11(14)5-6-13(12)18(2,16)17/h5-6,8,10H,3-4,7,9,14H2,1-2H3/t10-/m0/s1

InChIK : CFXUFCWEYPFZRN-JTQLQIEISA-N

CanonicalSyTyLFy : 4081aa1c1ae8466e

TotalMolweight : 268.38

Molweight : 268.38

MonoisotopicMass : 268.124548

CLogP : 1.0866

CLogS : -3.261

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 199.22

Relative PSA : 0.23793

PolarSurfaceArea : 71.78

Druglikeness : 1.9315

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : low

Nasty Functions :

Shape Index : 0.44444

Molecula Flexibility : 0.43396

Molecular Complexity : 0.75619

Fragments : 1

Non HAtoms : 18

NonCHAtoms : 5

Electronegative Atoms : 5

StereoCenters : 1

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 9

Symmetricatoms : 1

Amines : 2

Aromatic Amines : 2

StereoCon : racemate

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
10-00-4nonenonenoneC28H34O8498.57-4.8409
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000-63-1nonenonehighC8H18O130.23-19.78
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-79-8nonelownoneC6H12O3132.158-9.8672
100-38-9nonenonehighC6H15NS133.2580.17671
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100-65-2highnonenoneC6H7NO109.128-1.548
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100-68-5nonenonenoneC7H8S124.207-1.735
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-71-0nonenonenoneC7H9N107.155-2.2725
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100-64-1highhighnoneC6H11NO113.159-6.4182
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000-87-9nonenonenoneC7H1296.1723-2.6557
100-53-8nonehighhighC7H8S124.207-6.3177
100-51-6highhighhighC7H8O108.14-2.2456
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000269-67-9nonenonenoneC13H22N4234.3460.99367
100-09-4nonenonenoneC8H8O3152.149-1.597
100009-92-5nonenonenoneC20H23NO4341.4064.6216
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100021-05-4nonenonenoneC21H28O2312.4510.95307
100-97-0highhighhighC6H12N4140.1891.5849
100-82-3nonenonenoneC7H8NF125.146-3.4112
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100-92-5nonenonenoneC11H17N163.2631.1672
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100-86-7nonenonenoneC10H14O150.22-2.4187
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100-99-2nonenonelowC12H27Al198.328-22.009
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100018-96-0highhighnoneC20H39O2I438.428-31.232
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077