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

C30H37N5O3S — CID 155322698

IUPAC2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C)C1
InChIInChI=1S/C30H37N5O3S/c1-21-8-4-5-9-27(21)35-13-12-24(20-35)32-26-19-25(22(2)18-23(26)3)30(36)34-16-14-33(15-17-34)28-10-6-7-11-29(28)39(31,37)38/h4-11,18-19,24,32H,12-17,20H2,1-3H3,(H2,31,37,38)
InChIKeyXGRPVRWMLMLRRB-UHFFFAOYSA-N
MW547.73 g/mol
LogP3.91
Rot. Bonds6

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

2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 155322698) has the molecular formula C30H37N5O3S and a molecular weight of 547.73 g/mol. Its IUPAC name is 2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide
PubChem CID155322698
Molecular FormulaC30H37N5O3S
Molecular Weight547.73 g/mol
Exact Mass547.26
IUPAC Name2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C)C1
InChIInChI=1S/C30H37N5O3S/c1-21-8-4-5-9-27(21)35-13-12-24(20-35)32-26-19-25(22(2)18-23(26)3)30(36)34-16-14-33(15-17-34)28-10-6-7-11-29(28)39(31,37)38/h4-11,18-19,24,32H,12-17,20H2,1-3H3,(H2,31,37,38)
InChIKeyXGRPVRWMLMLRRB-UHFFFAOYSA-N
XLogP3.91
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.73
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493260
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493166
2-[3-[2,4-dimethyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]benzonitrile
CID 142349672
2-[4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134507947
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-[5-[[1-(2-cyano-4,6-difluorophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
CID 134493172
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-acetylpiperazin-1-yl)benzenesulfonamide
CID 166232580
2-[4-[5-[(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493253
2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide?
The IUPAC name of 2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide (CID 155322698) is 2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide is Cc1cc(C)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C)C1.
What is the InChIKey of 2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide?
The InChIKey is XGRPVRWMLMLRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3S/c1-21-8-4-5-9-27(21)35-13-12-24(20-35)32-26-19-25(22(2)18-23(26)3)30(36)34-16-14-33(15-17-34)28-10-6-7-11-29(28)39(31,37)38/h4-11,18-19,24,32H,12-17,20H2,1-3H3,(H2,31,37,38).
What are the key properties of 2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide?
2-[4-[2,4-dimethyl-5-[[1-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 547.73 g/mol, XLogP of 3.91, 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-(2-methylphenyl)pyrrolidin-3-yl]amino]benzoyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 155322698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).