2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide

C31H39N5O4S — CID 134493260

IUPAC2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide
SMILESCOc1cccc(N2CCC(Nc3cc(C(=O)N4CCN(c5ccccc5S(N)(=O)=O)CC4)c(C)cc3C)CC2)c1
InChIInChI=1S/C31H39N5O4S/c1-22-19-23(2)28(33-24-11-13-34(14-12-24)25-7-6-8-26(20-25)40-3)21-27(22)31(37)36-17-15-35(16-18-36)29-9-4-5-10-30(29)41(32,38)39/h4-10,19-21,24,33H,11-18H2,1-3H3,(H2,32,38,39)
InChIKeyAXARNVWGOHNDBO-UHFFFAOYSA-N
MW577.75 g/mol
LogP4.00
Rot. Bonds7

About 2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide

2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 134493260) has the molecular formula C31H39N5O4S and a molecular weight of 577.75 g/mol. Its IUPAC name is 2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide
PubChem CID134493260
Molecular FormulaC31H39N5O4S
Molecular Weight577.75 g/mol
Exact Mass577.27
IUPAC Name2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide
SMILESCOc1cccc(N2CCC(Nc3cc(C(=O)N4CCN(c5ccccc5S(N)(=O)=O)CC4)c(C)cc3C)CC2)c1
InChIInChI=1S/C31H39N5O4S/c1-22-19-23(2)28(33-24-11-13-34(14-12-24)25-7-6-8-26(20-25)40-3)21-27(22)31(37)36-17-15-35(16-18-36)29-9-4-5-10-30(29)41(32,38)39/h4-10,19-21,24,33H,11-18H2,1-3H3,(H2,32,38,39)
InChIKeyAXARNVWGOHNDBO-UHFFFAOYSA-N
XLogP4.00
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.75
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2,4-dimethyl-5-[[1-(3-methylphenyl)piperidin-4-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide
CID 134489694
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
(5-amino-2-methylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 120639741
tert-butyl 4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazine-1-carboxylate
CID 134507608
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
methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate
CID 134493276
2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074
(2-chlorophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3836254

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide?
The IUPAC name of 2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide (CID 134493260) is 2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide is COc1cccc(N2CCC(Nc3cc(C(=O)N4CCN(c5ccccc5S(N)(=O)=O)CC4)c(C)cc3C)CC2)c1.
What is the InChIKey of 2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide?
The InChIKey is AXARNVWGOHNDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4S/c1-22-19-23(2)28(33-24-11-13-34(14-12-24)25-7-6-8-26(20-25)40-3)21-27(22)31(37)36-17-15-35(16-18-36)29-9-4-5-10-30(29)41(32,38)39/h4-10,19-21,24,33H,11-18H2,1-3H3,(H2,32,38,39).
What are the key properties of 2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide?
2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 577.75 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 134493260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).