2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide

C32H39N7O3S — CID 134499852

IUPAC2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(N(c2ccccc2C#N)C2CCNCC2)c(C)c1C(=O)N1CCN(c2ncccc2S(N)(=O)=O)C[C@@H]1C
InChIInChI=1S/C32H39N7O3S/c1-21-18-22(2)30(39(26-11-14-35-15-12-26)27-9-6-5-8-25(27)19-33)24(4)29(21)32(40)38-17-16-37(20-23(38)3)31-28(43(34,41)42)10-7-13-36-31/h5-10,13,18,23,26,35H,11-12,14-17,20H2,1-4H3,(H2,34,41,42)/t23-/m0/s1
InChIKeyZZMCATDKESVPLX-QHCPKHFHSA-N
MW601.78 g/mol
LogP3.77
Rot. Bonds6

About 2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide

2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 134499852) has the molecular formula C32H39N7O3S and a molecular weight of 601.78 g/mol. Its IUPAC name is 2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
PubChem CID134499852
Molecular FormulaC32H39N7O3S
Molecular Weight601.78 g/mol
Exact Mass601.28
IUPAC Name2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(N(c2ccccc2C#N)C2CCNCC2)c(C)c1C(=O)N1CCN(c2ncccc2S(N)(=O)=O)C[C@@H]1C
InChIInChI=1S/C32H39N7O3S/c1-21-18-22(2)30(39(26-11-14-35-15-12-26)27-9-6-5-8-25(27)19-33)24(4)29(21)32(40)38-17-16-37(20-23(38)3)31-28(43(34,41)42)10-7-13-36-31/h5-10,13,18,23,26,35H,11-12,14-17,20H2,1-4H3,(H2,34,41,42)/t23-/m0/s1
InChIKeyZZMCATDKESVPLX-QHCPKHFHSA-N
XLogP3.77
TPSA135.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.78
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
(2S)-2-methyl-4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carboxylic acid
CID 134499867
2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane
CID 162195113
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-[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-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 134507521
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 162015336
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-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71683127
2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide
CID 158894788
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide (CID 134499852) is 2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide is Cc1cc(C)c(N(c2ccccc2C#N)C2CCNCC2)c(C)c1C(=O)N1CCN(c2ncccc2S(N)(=O)=O)C[C@@H]1C.
What is the InChIKey of 2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide?
The InChIKey is ZZMCATDKESVPLX-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H39N7O3S/c1-21-18-22(2)30(39(26-11-14-35-15-12-26)27-9-6-5-8-25(27)19-33)24(4)29(21)32(40)38-17-16-37(20-23(38)3)31-28(43(34,41)42)10-7-13-36-31/h5-10,13,18,23,26,35H,11-12,14-17,20H2,1-4H3,(H2,34,41,42)/t23-/m0/s1.
What are the key properties of 2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide?
2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 601.78 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[3-(2-cyano-N-piperidin-4-ylanilino)-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 134499852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).