2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide

C31H39N5O3S — CID 134489694

IUPAC2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide
SMILESCc1cccc(N2CCC(Nc3cc(C(=O)N4CCN(c5ccccc5S(N)(=O)=O)CC4)c(C)cc3C)CC2)c1
InChIInChI=1S/C31H39N5O3S/c1-22-7-6-8-26(19-22)34-13-11-25(12-14-34)33-28-21-27(23(2)20-24(28)3)31(37)36-17-15-35(16-18-36)29-9-4-5-10-30(29)40(32,38)39/h4-10,19-21,25,33H,11-18H2,1-3H3,(H2,32,38,39)
InChIKeyHTEAZTLSYKYIJI-UHFFFAOYSA-N
MW561.75 g/mol
LogP4.30
Rot. Bonds6

About 2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide

2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 134489694) has the molecular formula C31H39N5O3S and a molecular weight of 561.75 g/mol. Its IUPAC name is 2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide
PubChem CID134489694
Molecular FormulaC31H39N5O3S
Molecular Weight561.75 g/mol
Exact Mass561.28
IUPAC Name2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide
SMILESCc1cccc(N2CCC(Nc3cc(C(=O)N4CCN(c5ccccc5S(N)(=O)=O)CC4)c(C)cc3C)CC2)c1
InChIInChI=1S/C31H39N5O3S/c1-22-7-6-8-26(19-22)34-13-11-25(12-14-34)33-28-21-27(23(2)20-24(28)3)31(37)36-17-15-35(16-18-36)29-9-4-5-10-30(29)40(32,38)39/h4-10,19-21,25,33H,11-18H2,1-3H3,(H2,32,38,39)
InChIKeyHTEAZTLSYKYIJI-UHFFFAOYSA-N
XLogP4.30
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.75
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493260
2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide
CID 155322698
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-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
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-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 139491898
tert-butyl 4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazine-1-carboxylate
CID 134507608
(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424
2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074
2-[4-[5-[[1-[(3Z,5E)-5-cyano-3-fluorohepta-3,5-dien-1-yn-4-yl]piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
CID 155322685
2-[3-[2,4-dimethyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]benzonitrile
CID 142349672

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide?
The IUPAC name of 2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide (CID 134489694) is 2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide is Cc1cccc(N2CCC(Nc3cc(C(=O)N4CCN(c5ccccc5S(N)(=O)=O)CC4)c(C)cc3C)CC2)c1.
What is the InChIKey of 2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide?
The InChIKey is HTEAZTLSYKYIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3S/c1-22-7-6-8-26(19-22)34-13-11-25(12-14-34)33-28-21-27(23(2)20-24(28)3)31(37)36-17-15-35(16-18-36)29-9-4-5-10-30(29)40(32,38)39/h4-10,19-21,25,33H,11-18H2,1-3H3,(H2,32,38,39).
What are the key properties of 2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide?
2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 561.75 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 134489694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).