2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane

C32H39N5O3S — CID 158735984

IUPAC2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane
SMILESC.Cc1ccc(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1CC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H35N5O3S.CH4/c1-23-10-11-25(21-27(23)20-24-12-14-34(15-13-24)28-7-3-2-6-26(28)22-32)31(37)36-18-16-35(17-19-36)29-8-4-5-9-30(29)40(33,38)39;/h2-11,21,24H,12-20H2,1H3,(H2,33,38,39);1H4
InChIKeyILRKJQJXHIPORZ-UHFFFAOYSA-N
MW573.76 g/mol
LogP4.57
Rot. Bonds6

About 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane

2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane (PubChem CID 158735984) has the molecular formula C32H39N5O3S and a molecular weight of 573.76 g/mol. Its IUPAC name is 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane.

Molecular Properties

Compound Name2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane
PubChem CID158735984
Molecular FormulaC32H39N5O3S
Molecular Weight573.76 g/mol
Exact Mass573.28
IUPAC Name2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane
SMILESC.Cc1ccc(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1CC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H35N5O3S.CH4/c1-23-10-11-25(21-27(23)20-24-12-14-34(15-13-24)28-7-3-2-6-26(28)22-32)31(37)36-18-16-35(17-19-36)29-8-4-5-9-30(29)40(33,38)39;/h2-11,21,24H,12-20H2,1H3,(H2,33,38,39);1H4
InChIKeyILRKJQJXHIPORZ-UHFFFAOYSA-N
XLogP4.57
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.76
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane
CID 162195113
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493166
2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile
CID 162042261
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-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide
CID 134499756
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-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 147321004
2-(4-acetylpiperazin-1-yl)benzenesulfonamide
CID 166232580
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,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide
CID 148977879
(3,4-dimethylphenyl)-[4-(2-ethylphenyl)piperazin-1-yl]methanone
CID 113075800

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane?
The IUPAC name of 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane (CID 158735984) is 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane.
What is the SMILES notation for 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane?
The canonical SMILES for 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane is C.Cc1ccc(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1CC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane?
The InChIKey is ILRKJQJXHIPORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S.CH4/c1-23-10-11-25(21-27(23)20-24-12-14-34(15-13-24)28-7-3-2-6-26(28)22-32)31(37)36-18-16-35(17-19-36)29-8-4-5-9-30(29)40(33,38)39;/h2-11,21,24H,12-20H2,1H3,(H2,33,38,39);1H4.
What are the key properties of 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane?
2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane has a molecular weight of 573.76 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane is sourced from PubChem (CID 158735984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).