5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid

C23H22ClN3O4S — CID 50766087

IUPAC5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccccc2)ccc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H22ClN3O4S/c24-17-5-4-6-19(15-17)26-11-13-27(14-12-26)22-10-9-18(16-21(22)23(28)29)25-32(30,31)20-7-2-1-3-8-20/h1-10,15-16,25H,11-14H2,(H,28,29)
InChIKeyMJFOCFUCYLNSDM-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.17
Rot. Bonds6

About 5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid

5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid (PubChem CID 50766087) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is 5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid
PubChem CID50766087
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccccc2)ccc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H22ClN3O4S/c24-17-5-4-6-19(15-17)26-11-13-27(14-12-26)22-10-9-18(16-21(22)23(28)29)25-32(30,31)20-7-2-1-3-8-20/h1-10,15-16,25H,11-14H2,(H,28,29)
InChIKeyMJFOCFUCYLNSDM-UHFFFAOYSA-N
XLogP4.17
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid (CID 50766087) is 5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid is O=C(O)c1cc(NS(=O)(=O)c2ccccc2)ccc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid?
The InChIKey is MJFOCFUCYLNSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c24-17-5-4-6-19(15-17)26-11-13-27(14-12-26)22-10-9-18(16-21(22)23(28)29)25-32(30,31)20-7-2-1-3-8-20/h1-10,15-16,25H,11-14H2,(H,28,29).
What are the key properties of 5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid?
5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid has a molecular weight of 471.97 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonamido)-2-[4-(3-chlorophenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50766087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).