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

C25H23IN4O4S — CID 126181615

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

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 126181615) has the molecular formula C25H23IN4O4S and a molecular weight of 602.45 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• PubChem CID: 126181615
• Molecular Formula: C25H23IN4O4S
• Molecular Weight: 602.45 g/mol
• Exact Mass: 602.05
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• SMILES: Cc1c(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C25H23IN4O4S/c1-18-24(25(32)30(28(18)2)21-9-5-3-6-10-21)27-23(31)17-29(20-15-13-19(26)14-16-20)35(33,34)22-11-7-4-8-12-22/h3-16H,17H2,1-2H3,(H,27,31)
• InChIKey: XJHCCDTUIOOZJN-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 93.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.45
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 126181615) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is XJHCCDTUIOOZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23IN4O4S/c1-18-24(25(32)30(28(18)2)21-9-5-3-6-10-21)27-23(31)17-29(20-15-13-19(26)14-16-20)35(33,34)22-11-7-4-8-12-22/h3-16H,17H2,1-2H3,(H,27,31).

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

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 602.45 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 126181615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).