2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(2-methylphenyl)methyl]acetamide

C27H28N4O4S — CID 31883809

About 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(2-methylphenyl)methyl]acetamide

2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 31883809) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(2-methylphenyl)methyl]acetamide
• PubChem CID: 31883809
• Molecular Formula: C27H28N4O4S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.18
• IUPAC Name: 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(2-methylphenyl)methyl]acetamide
• SMILES: Cc1ccccc1CNC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H28N4O4S/c1-20-12-10-11-13-22(20)18-28-25(32)19-30(36(34,35)24-16-8-5-9-17-24)26-21(2)29(3)31(27(26)33)23-14-6-4-7-15-23/h4-17H,18-19H2,1-3H3,(H,28,32)
• InChIKey: HGAYTYHUZNIQDY-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 93.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(2-methylphenyl)methyl]acetamide (CID 31883809) is 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(2-methylphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(2-methylphenyl)methyl]acetamide is Cc1ccccc1CNC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1.

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

The InChIKey is HGAYTYHUZNIQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-20-12-10-11-13-22(20)18-28-25(32)19-30(36(34,35)24-16-8-5-9-17-24)26-21(2)29(3)31(27(26)33)23-14-6-4-7-15-23/h4-17H,18-19H2,1-3H3,(H,28,32).

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

2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 504.61 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 31883809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).