2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide

C31H36N6O4S — CID 134493166

IUPAC2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide
SMILESCOc1cc(C)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H36N6O4S/c1-22-19-29(41-2)26(34-24-11-13-35(14-12-24)27-8-4-3-7-23(27)21-32)20-25(22)31(38)37-17-15-36(16-18-37)28-9-5-6-10-30(28)42(33,39)40/h3-10,19-20,24,34H,11-18H2,1-2H3,(H2,33,39,40)
InChIKeyPDJMFOFKHYVTIS-UHFFFAOYSA-N
MW588.73 g/mol
LogP3.57
Rot. Bonds7

About 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide

2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 134493166) has the molecular formula C31H36N6O4S and a molecular weight of 588.73 g/mol. Its IUPAC name is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide
PubChem CID134493166
Molecular FormulaC31H36N6O4S
Molecular Weight588.73 g/mol
Exact Mass588.25
IUPAC Name2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide
SMILESCOc1cc(C)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H36N6O4S/c1-22-19-29(41-2)26(34-24-11-13-35(14-12-24)27-8-4-3-7-23(27)21-32)20-25(22)31(38)37-17-15-36(16-18-37)28-9-5-6-10-30(28)42(33,39)40/h3-10,19-20,24,34H,11-18H2,1-2H3,(H2,33,39,40)
InChIKeyPDJMFOFKHYVTIS-UHFFFAOYSA-N
XLogP3.57
TPSA132.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.73
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid
CID 134493291
2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493260
tert-butyl 4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazine-1-carboxylate
CID 134507608
2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide
CID 155322698
2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide
CID 134489694
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 139491898
CID 154975692
CID 154975692
2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen
CID 142349768
2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane
CID 158735984
2-[3-[2,4-dimethyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]benzonitrile
CID 142349672
2-[4-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
CID 134493172
2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)
CID 159383403

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide?
The IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide (CID 134493166) is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide is COc1cc(C)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide?
The InChIKey is PDJMFOFKHYVTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4S/c1-22-19-29(41-2)26(34-24-11-13-35(14-12-24)27-8-4-3-7-23(27)21-32)20-25(22)31(38)37-17-15-36(16-18-37)28-9-5-6-10-30(28)42(33,39)40/h3-10,19-20,24,34H,11-18H2,1-2H3,(H2,33,39,40).
What are the key properties of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide?
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 588.73 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 134493166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).