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

C24H23BrClN3O3S — CID 43924894

IUPAC4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H23BrClN3O3S/c25-22-11-10-20(16-23(22)26)27-24(30)19-8-6-18(7-9-19)17-28-12-14-29(15-13-28)33(31,32)21-4-2-1-3-5-21/h1-11,16H,12-15,17H2,(H,27,30)
InChIKeyQWZBUJBSTLXDSQ-UHFFFAOYSA-N
MW548.89 g/mol
LogP4.86
Rot. Bonds6

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

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide (PubChem CID 43924894) has the molecular formula C24H23BrClN3O3S and a molecular weight of 548.89 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide
PubChem CID43924894
Molecular FormulaC24H23BrClN3O3S
Molecular Weight548.89 g/mol
Exact Mass547.03
IUPAC Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H23BrClN3O3S/c25-22-11-10-20(16-23(22)26)27-24(30)19-8-6-18(7-9-19)17-28-12-14-29(15-13-28)33(31,32)21-4-2-1-3-5-21/h1-11,16H,12-15,17H2,(H,27,30)
InChIKeyQWZBUJBSTLXDSQ-UHFFFAOYSA-N
XLogP4.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.89
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-bromophenyl)benzamide
CID 43919510
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-naphthalen-2-ylbenzamide
CID 43919632
ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate
CID 46777146
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dichlorophenyl)benzamide
CID 38096110
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71902996
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921733
N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 140701304
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71903002
butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43925792
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide?
The IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide (CID 43924894) is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide?
The canonical SMILES for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide is O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide?
The InChIKey is QWZBUJBSTLXDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN3O3S/c25-22-11-10-20(16-23(22)26)27-24(30)19-8-6-18(7-9-19)17-28-12-14-29(15-13-28)33(31,32)21-4-2-1-3-5-21/h1-11,16H,12-15,17H2,(H,27,30).
What are the key properties of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide?
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide has a molecular weight of 548.89 g/mol, XLogP of 4.86, 6 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-(4-bromo-3-chlorophenyl)benzamide is sourced from PubChem (CID 43924894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).