4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide

C32H28ClN5O5S — CID 4198300

About 4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide

4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide (PubChem CID 4198300) has the molecular formula C32H28ClN5O5S and a molecular weight of 630.13 g/mol. Its IUPAC name is 4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide
• PubChem CID: 4198300
• Molecular Formula: C32H28ClN5O5S
• Molecular Weight: 630.13 g/mol
• Exact Mass: 629.15
• IUPAC Name: 4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide
• SMILES: Cc1c(NC(=O)c2cccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)c4ccccc4)c3)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C32H28ClN5O5S/c1-21-29(32(41)38(36(21)2)26-15-8-5-9-16-26)35-31(40)22-11-10-12-24(19-22)34-30(39)23-17-18-27(33)28(20-23)44(42,43)37(3)25-13-6-4-7-14-25/h4-20H,1-3H3,(H,34,39)(H,35,40)
• InChIKey: RKVVEBKPSJPXAW-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 122.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.13
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide?

The IUPAC name of 4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide (CID 4198300) is 4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide.

What is the SMILES notation for 4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide?

The canonical SMILES for 4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide is Cc1c(NC(=O)c2cccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)c4ccccc4)c3)c2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide?

The InChIKey is RKVVEBKPSJPXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN5O5S/c1-21-29(32(41)38(36(21)2)26-15-8-5-9-16-26)35-31(40)22-11-10-12-24(19-22)34-30(39)23-17-18-27(33)28(20-23)44(42,43)37(3)25-13-6-4-7-14-25/h4-20H,1-3H3,(H,34,39)(H,35,40).

What are the key properties of 4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide?

4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide has a molecular weight of 630.13 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 4198300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).