2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C26H25ClN4O4S — CID 126415130

About 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 126415130) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• PubChem CID: 126415130
• Molecular Formula: C26H25ClN4O4S
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.13
• IUPAC Name: 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• SMILES: Cc1cccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C26H25ClN4O4S/c1-18-8-7-11-22(16-18)30(36(34,35)23-14-12-20(27)13-15-23)17-24(32)28-25-19(2)29(3)31(26(25)33)21-9-5-4-6-10-21/h4-16H,17H2,1-3H3,(H,28,32)
• InChIKey: PXKBRWGGNWZZHR-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 93.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 126415130) is 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1cccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(Cl)cc2)c1.

What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The InChIKey is PXKBRWGGNWZZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c1-18-8-7-11-22(16-18)30(36(34,35)23-14-12-20(27)13-15-23)17-24(32)28-25-19(2)29(3)31(26(25)33)21-9-5-4-6-10-21/h4-16H,17H2,1-3H3,(H,28,32).

What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 525.03 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 126415130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).