4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide

C29H35N3O3S — CID 43886772

IUPAC4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide
SMILESCC(C)CC(NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccccc1
InChIInChI=1S/C29H35N3O3S/c1-23(2)21-28(25-9-5-3-6-10-25)30-29(33)26-15-13-24(14-16-26)22-31-17-19-32(20-18-31)36(34,35)27-11-7-4-8-12-27/h3-16,23,28H,17-22H2,1-2H3,(H,30,33)
InChIKeyBYGMIDKALSUADT-UHFFFAOYSA-N
MW505.68 g/mol
LogP4.71
Rot. Bonds9

About 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide (PubChem CID 43886772) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide
PubChem CID43886772
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide
SMILESCC(C)CC(NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccccc1
InChIInChI=1S/C29H35N3O3S/c1-23(2)21-28(25-9-5-3-6-10-25)30-29(33)26-15-13-24(14-16-26)22-31-17-19-32(20-18-31)36(34,35)27-11-7-4-8-12-27/h3-16,23,28H,17-22H2,1-2H3,(H,30,33)
InChIKeyBYGMIDKALSUADT-UHFFFAOYSA-N
XLogP4.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 43875920
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 43918790
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100565556
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide
CID 43921349
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 99941907
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylpropyl)benzamide
CID 133229213
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide
CID 43904826
N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 132664657
4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43876229
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92681418

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide?
The IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide (CID 43886772) is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide?
The canonical SMILES for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide is CC(C)CC(NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccccc1.
What is the InChIKey of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide?
The InChIKey is BYGMIDKALSUADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-23(2)21-28(25-9-5-3-6-10-25)30-29(33)26-15-13-24(14-16-26)22-31-17-19-32(20-18-31)36(34,35)27-11-7-4-8-12-27/h3-16,23,28H,17-22H2,1-2H3,(H,30,33).
What are the key properties of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide?
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide has a molecular weight of 505.68 g/mol, XLogP of 4.71, 9 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-(3-methyl-1-phenylbutyl)benzamide is sourced from PubChem (CID 43886772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).