4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide

C31H31N3O3S — CID 56656318

IUPAC4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide
SMILESCc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(CN4CCN(c5ccccc5)CC4)cc3)cc2)cc1
InChIInChI=1S/C31H31N3O3S/c1-24-7-11-26(12-8-24)27-13-15-28(16-14-27)31(35)32-38(36,37)30-17-9-25(10-18-30)23-33-19-21-34(22-20-33)29-5-3-2-4-6-29/h2-18H,19-23H2,1H3,(H,32,35)
InChIKeyPCTFQJNWPCWVLC-UHFFFAOYSA-N
MW525.67 g/mol
LogP5.10
Rot. Bonds7

About 4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide

4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide (PubChem CID 56656318) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide
PubChem CID56656318
Molecular FormulaC31H31N3O3S
Molecular Weight525.67 g/mol
Exact Mass525.21
IUPAC Name4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide
SMILESCc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(CN4CCN(c5ccccc5)CC4)cc3)cc2)cc1
InChIInChI=1S/C31H31N3O3S/c1-24-7-11-26(12-8-24)27-13-15-28(16-14-27)31(35)32-38(36,37)30-17-9-25(10-18-30)23-33-19-21-34(22-20-33)29-5-3-2-4-6-29/h2-18H,19-23H2,1H3,(H,32,35)
InChIKeyPCTFQJNWPCWVLC-UHFFFAOYSA-N
XLogP5.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596
N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 158400725
N-[[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108907
N-[(2R)-butan-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1362793
N-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)benzamide
CID 56655954
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 92662299
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 1006322
4-[(4-methylphenyl)sulfonylamino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767206
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 99941907

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide?
The IUPAC name of 4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide (CID 56656318) is 4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide?
The canonical SMILES for 4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide is Cc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(CN4CCN(c5ccccc5)CC4)cc3)cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide?
The InChIKey is PCTFQJNWPCWVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-24-7-11-26(12-8-24)27-13-15-28(16-14-27)31(35)32-38(36,37)30-17-9-25(10-18-30)23-33-19-21-34(22-20-33)29-5-3-2-4-6-29/h2-18H,19-23H2,1H3,(H,32,35).
What are the key properties of 4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide?
4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide has a molecular weight of 525.67 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide is sourced from PubChem (CID 56656318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).