2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide

C30H36N8O3S — CID 155322647

IUPAC2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)nc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C30H36N8O3S/c1-20-17-21(2)28(34-24-10-13-36(14-11-24)25-8-5-4-7-23(25)18-31)35-27(20)30(39)38-16-15-37(19-22(38)3)29-26(42(32,40)41)9-6-12-33-29/h4-9,12,17,22,24H,10-11,13-16,19H2,1-3H3,(H,34,35)(H2,32,40,41)/t22-/m0/s1
InChIKeyBAKHKEPSJSBVAA-QFIPXVFZSA-N
MW588.74 g/mol
LogP3.04
Rot. Bonds6

About 2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide

2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 155322647) has the molecular formula C30H36N8O3S and a molecular weight of 588.74 g/mol. Its IUPAC name is 2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
PubChem CID155322647
Molecular FormulaC30H36N8O3S
Molecular Weight588.74 g/mol
Exact Mass588.26
IUPAC Name2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)nc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C30H36N8O3S/c1-20-17-21(2)28(34-24-10-13-36(14-11-24)25-8-5-4-7-23(25)18-31)35-27(20)30(39)38-16-15-37(19-22(38)3)29-26(42(32,40)41)9-6-12-33-29/h4-9,12,17,22,24H,10-11,13-16,19H2,1-3H3,(H,34,35)(H2,32,40,41)/t22-/m0/s1
InChIKeyBAKHKEPSJSBVAA-QFIPXVFZSA-N
XLogP3.04
TPSA148.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.74
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide with MolForge

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Related Compounds

2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide;6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carboxylic acid;2-piperazin-1-ylpyridine-3-sulfonamide
CID 159842432
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 162015336
2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 134507521
2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane
CID 162195113
2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 153041182
2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
CID 134499852
(2S)-2-methyl-4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carboxylic acid
CID 134499867
2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;2-[4-[[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]benzonitrile;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone
CID 159720293
2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide
CID 134493178
2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134493344
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493166
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carbonyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
CID 155322629

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide (CID 155322647) is 2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide is Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)nc1NC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide?
The InChIKey is BAKHKEPSJSBVAA-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H36N8O3S/c1-20-17-21(2)28(34-24-10-13-36(14-11-24)25-8-5-4-7-23(25)18-31)35-27(20)30(39)38-16-15-37(19-22(38)3)29-26(42(32,40)41)9-6-12-33-29/h4-9,12,17,22,24H,10-11,13-16,19H2,1-3H3,(H,34,35)(H2,32,40,41)/t22-/m0/s1.
What are the key properties of 2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide?
2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 588.74 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 155322647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).