3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide

C26H28ClN3O3S — CID 25162361

IUPAC3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClN3O3S/c1-20(22-10-12-24(27)13-11-22)28-26(31)23-8-5-9-25(18-23)34(32,33)30-16-14-29(15-17-30)19-21-6-3-2-4-7-21/h2-13,18,20H,14-17,19H2,1H3,(H,28,31)
InChIKeyVPQATJZOYNGUTE-UHFFFAOYSA-N
MW498.05 g/mol
LogP4.34
Rot. Bonds7

About 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide

3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide (PubChem CID 25162361) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide
PubChem CID25162361
Molecular FormulaC26H28ClN3O3S
Molecular Weight498.05 g/mol
Exact Mass497.15
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClN3O3S/c1-20(22-10-12-24(27)13-11-22)28-26(31)23-8-5-9-25(18-23)34(32,33)30-16-14-29(15-17-30)19-21-6-3-2-4-7-21/h2-13,18,20H,14-17,19H2,1H3,(H,28,31)
InChIKeyVPQATJZOYNGUTE-UHFFFAOYSA-N
XLogP4.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Isomerase, glucose
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N-(4-methylcyclohexyl)-3-(4-methylpiperazino)sulfonyl-benzamide
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CID 155937511
N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 2127096
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3-chloro-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 984480
3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 984858
1-[4-(4-Chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone
CID 2474213

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide (CID 25162361) is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide is CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide?
The InChIKey is VPQATJZOYNGUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3S/c1-20(22-10-12-24(27)13-11-22)28-26(31)23-8-5-9-25(18-23)34(32,33)30-16-14-29(15-17-30)19-21-6-3-2-4-7-21/h2-13,18,20H,14-17,19H2,1H3,(H,28,31).
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide?
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide has a molecular weight of 498.05 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide is sourced from PubChem (CID 25162361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).