N-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide

C31H22ClN3O3S — CID 71460772

IUPACN-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide
SMILESO=C(Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccccc2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H22ClN3O3S/c32-27-17-19-29(20-18-27)39(37,38)34-30(36)21-26-22-35(28-9-5-2-6-10-28)33-31(26)25-15-13-24(14-16-25)12-11-23-7-3-1-4-8-23/h1-10,13-20,22H,21H2,(H,34,36)
InChIKeyDKZHYTXKLNFHBO-UHFFFAOYSA-N
MW552.06 g/mol
LogP5.64
Rot. Bonds6

About N-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide

N-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide (PubChem CID 71460772) has the molecular formula C31H22ClN3O3S and a molecular weight of 552.06 g/mol. Its IUPAC name is N-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide
PubChem CID71460772
Molecular FormulaC31H22ClN3O3S
Molecular Weight552.06 g/mol
Exact Mass551.11
IUPAC NameN-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide
SMILESO=C(Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccccc2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H22ClN3O3S/c32-27-17-19-29(20-18-27)39(37,38)34-30(36)21-26-22-35(28-9-5-2-6-10-28)33-31(26)25-15-13-24(14-16-25)12-11-23-7-3-1-4-8-23/h1-10,13-20,22H,21H2,(H,34,36)
InChIKeyDKZHYTXKLNFHBO-UHFFFAOYSA-N
XLogP5.64
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.06
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide 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 N-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide (CID 71460772) is N-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide is O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccccc2)cc1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide?
The InChIKey is DKZHYTXKLNFHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN3O3S/c32-27-17-19-29(20-18-27)39(37,38)34-30(36)21-26-22-35(28-9-5-2-6-10-28)33-31(26)25-15-13-24(14-16-25)12-11-23-7-3-1-4-8-23/h1-10,13-20,22H,21H2,(H,34,36).
What are the key properties of N-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide?
N-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide has a molecular weight of 552.06 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)sulfonyl-2-[1-phenyl-3-[4-(2-phenylethynyl)phenyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 71460772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).