N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide

C34H40N4O3S — CID 156578327

IUPACN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N(CCN(C)C)c3cc(C4CC4)cc(C4CC4)c3)cc2)cc1
InChIInChI=1S/C34H40N4O3S/c1-4-42(40,41)32-15-11-26(12-16-32)33(17-18-35)36-34(39)27-9-13-30(14-10-27)38(20-19-37(2)3)31-22-28(24-5-6-24)21-29(23-31)25-7-8-25/h9-16,21-25,33H,4-8,17,19-20H2,1-3H3,(H,36,39)/t33-/m0/s1
InChIKeyGLMQVRUQEVOVAE-XIFFEERXSA-N
MW584.79 g/mol
LogP6.32
Rot. Bonds13

About N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide (PubChem CID 156578327) has the molecular formula C34H40N4O3S and a molecular weight of 584.79 g/mol. Its IUPAC name is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide
PubChem CID156578327
Molecular FormulaC34H40N4O3S
Molecular Weight584.79 g/mol
Exact Mass584.28
IUPAC NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N(CCN(C)C)c3cc(C4CC4)cc(C4CC4)c3)cc2)cc1
InChIInChI=1S/C34H40N4O3S/c1-4-42(40,41)32-15-11-26(12-16-32)33(17-18-35)36-34(39)27-9-13-30(14-10-27)38(20-19-37(2)3)31-22-28(24-5-6-24)21-29(23-31)25-7-8-25/h9-16,21-25,33H,4-8,17,19-20H2,1-3H3,(H,36,39)/t33-/m0/s1
InChIKeyGLMQVRUQEVOVAE-XIFFEERXSA-N
XLogP6.32
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid
CID 156578460
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide
CID 175161810
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide
CID 156571495
(5S)-1-[4-[[(1R)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 156774061
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571568
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide
CID 156774147
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5R)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethoxymethyl)piperidin-1-yl]benzamide
CID 156774060
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 166644108
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571473
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5R)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-1,3-thiazinan-3-yl]benzamide
CID 166650401
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide
CID 166650281
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide
CID 175821517

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide?
The IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide (CID 156578327) is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide.
What is the SMILES notation for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide?
The canonical SMILES for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide is CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N(CCN(C)C)c3cc(C4CC4)cc(C4CC4)c3)cc2)cc1.
What is the InChIKey of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide?
The InChIKey is GLMQVRUQEVOVAE-XIFFEERXSA-N. The full InChI is InChI=1S/C34H40N4O3S/c1-4-42(40,41)32-15-11-26(12-16-32)33(17-18-35)36-34(39)27-9-13-30(14-10-27)38(20-19-37(2)3)31-22-28(24-5-6-24)21-29(23-31)25-7-8-25/h9-16,21-25,33H,4-8,17,19-20H2,1-3H3,(H,36,39)/t33-/m0/s1.
What are the key properties of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide?
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide has a molecular weight of 584.79 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide is sourced from PubChem (CID 156578327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).