4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide

C32H33N3O3S — CID 99941907

IUPAC4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
SMILESCc1ccc([C@@H](NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c2ccccc2)cc1
InChIInChI=1S/C32H33N3O3S/c1-25-12-16-28(17-13-25)31(27-8-4-2-5-9-27)33-32(36)29-18-14-26(15-19-29)24-34-20-22-35(23-21-34)39(37,38)30-10-6-3-7-11-30/h2-19,31H,20-24H2,1H3,(H,33,36)/t31-/m0/s1
InChIKeySVAVPRIEWHQUPH-HKBQPEDESA-N
MW539.70 g/mol
LogP5.02
Rot. Bonds8

About 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide (PubChem CID 99941907) has the molecular formula C32H33N3O3S and a molecular weight of 539.70 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
PubChem CID99941907
Molecular FormulaC32H33N3O3S
Molecular Weight539.70 g/mol
Exact Mass539.22
IUPAC Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
SMILESCc1ccc([C@@H](NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c2ccccc2)cc1
InChIInChI=1S/C32H33N3O3S/c1-25-12-16-28(17-13-25)31(27-8-4-2-5-9-27)33-32(36)29-18-14-26(15-19-29)24-34-20-22-35(23-21-34)39(37,38)30-10-6-3-7-11-30/h2-19,31H,20-24H2,1H3,(H,33,36)/t31-/m0/s1
InChIKeySVAVPRIEWHQUPH-HKBQPEDESA-N
XLogP5.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 43918790
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100565556
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide
CID 43921349
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide
CID 43886772
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylpropyl)benzamide
CID 133229213
4-(benzenesulfonylmethyl)-N-[(4-methylphenyl)-phenylmethyl]benzamide
CID 55757536
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100515994
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 43875920
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2-propan-2-ylphenyl)benzamide
CID 43923946
N-[(R)-(4-methylphenyl)-phenylmethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 41183490
N-(2-methoxyethyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918870

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide?
The IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide (CID 99941907) is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide?
The canonical SMILES for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide is Cc1ccc([C@@H](NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide?
The InChIKey is SVAVPRIEWHQUPH-HKBQPEDESA-N. The full InChI is InChI=1S/C32H33N3O3S/c1-25-12-16-28(17-13-25)31(27-8-4-2-5-9-27)33-32(36)29-18-14-26(15-19-29)24-34-20-22-35(23-21-34)39(37,38)30-10-6-3-7-11-30/h2-19,31H,20-24H2,1H3,(H,33,36)/t31-/m0/s1.
What are the key properties of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide?
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide has a molecular weight of 539.70 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide is sourced from PubChem (CID 99941907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).