2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide

C31H36N6O3S — CID 162015336

IUPAC2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)cc1CC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H36N6O3S/c1-22-18-23(2)27(20-26(22)19-24-9-12-35(13-10-24)28-7-4-3-6-25(28)21-32)31(38)37-16-14-36(15-17-37)30-29(41(33,39)40)8-5-11-34-30/h3-8,11,18,20,24H,9-10,12-17,19H2,1-2H3,(H2,33,39,40)
InChIKeyYUALIQGQGMENCD-UHFFFAOYSA-N
MW572.74 g/mol
LogP3.64
Rot. Bonds6

About 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide

2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 162015336) has the molecular formula C31H36N6O3S and a molecular weight of 572.74 g/mol. Its IUPAC name is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
PubChem CID162015336
Molecular FormulaC31H36N6O3S
Molecular Weight572.74 g/mol
Exact Mass572.26
IUPAC Name2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)cc1CC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H36N6O3S/c1-22-18-23(2)27(20-26(22)19-24-9-12-35(13-10-24)28-7-4-3-6-25(28)21-32)31(38)37-16-14-36(15-17-37)30-29(41(33,39)40)8-5-11-34-30/h3-8,11,18,20,24H,9-10,12-17,19H2,1-2H3,(H2,33,39,40)
InChIKeyYUALIQGQGMENCD-UHFFFAOYSA-N
XLogP3.64
TPSA123.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.74
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane
CID 158735984
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-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile
CID 162042261
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-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 158288651
2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 147321004
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-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493166
2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 134507521
[4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone
CID 142349037
tert-butyl N-[(2-chloro-3-pyridinyl)-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;tert-butyl N-[methyl-oxo-(2-piperidin-1-yl-3-pyridinyl)-λ6-sulfanylidene]carbamate;2-chloro-3-methylsulfanylpyridine;2-chloro-3-methylsulfinylpyridine;2-chloropyridin-3-amine;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[4-[3-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;piperazine
CID 158233530

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide (CID 162015336) is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide is Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)cc1CC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
The InChIKey is YUALIQGQGMENCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3S/c1-22-18-23(2)27(20-26(22)19-24-9-12-35(13-10-24)28-7-4-3-6-25(28)21-32)31(38)37-16-14-36(15-17-37)30-29(41(33,39)40)8-5-11-34-30/h3-8,11,18,20,24H,9-10,12-17,19H2,1-2H3,(H2,33,39,40).
What are the key properties of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 572.74 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 162015336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).