2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide

C27H24FN3O7S2 — CID 4672075

About 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide

2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide (PubChem CID 4672075) has the molecular formula C27H24FN3O7S2 and a molecular weight of 585.64 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
• PubChem CID: 4672075
• Molecular Formula: C27H24FN3O7S2
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.10
• IUPAC Name: 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
• SMILES: COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3C)c2)cc1
• InChI: InChI=1S/C27H24FN3O7S2/c1-17-15-18(28)7-14-26(17)40(36,37)31-23-6-4-3-5-22(23)27(33)29-24-16-21(12-13-25(24)32)39(34,35)30-19-8-10-20(38-2)11-9-19/h3-16,30-32H,1-2H3,(H,29,33)
• InChIKey: YUMBVXQLDGOMRG-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide?

The IUPAC name of 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide (CID 4672075) is 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide.

What is the SMILES notation for 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide?

The canonical SMILES for 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide is COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3C)c2)cc1.

What is the InChIKey of 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide?

The InChIKey is YUMBVXQLDGOMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O7S2/c1-17-15-18(28)7-14-26(17)40(36,37)31-23-6-4-3-5-22(23)27(33)29-24-16-21(12-13-25(24)32)39(34,35)30-19-8-10-20(38-2)11-9-19/h3-16,30-32H,1-2H3,(H,29,33).

What are the key properties of 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide?

2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide has a molecular weight of 585.64 g/mol, XLogP of 4.70, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 4672075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).