2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C26H25ClN4O5S — CID 1105001

About 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 1105001) has the molecular formula C26H25ClN4O5S and a molecular weight of 541.03 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• PubChem CID: 1105001
• Molecular Formula: C26H25ClN4O5S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.12
• IUPAC Name: 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H25ClN4O5S/c1-18-25(26(33)31(29(18)2)20-10-6-4-7-11-20)28-24(32)17-30(22-16-19(27)14-15-23(22)36-3)37(34,35)21-12-8-5-9-13-21/h4-16H,17H2,1-3H3,(H,28,32)
• InChIKey: KJZIDXSLJCYLSF-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 102.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 1105001) is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is COc1ccc(Cl)cc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The InChIKey is KJZIDXSLJCYLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5S/c1-18-25(26(33)31(29(18)2)20-10-6-4-7-11-20)28-24(32)17-30(22-16-19(27)14-15-23(22)36-3)37(34,35)21-12-8-5-9-13-21/h4-16H,17H2,1-3H3,(H,28,32).

What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 541.03 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 1105001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).