2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

C27H26N6O8S2 — CID 46778322

About 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (PubChem CID 46778322) has the molecular formula C27H26N6O8S2 and a molecular weight of 626.67 g/mol. Its IUPAC name is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
• PubChem CID: 46778322
• Molecular Formula: C27H26N6O8S2
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.13
• IUPAC Name: 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
• SMILES: COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C27H26N6O8S2/c1-18-4-11-24(16-25(18)33(35)36)43(39,40)32(21-7-9-22(41-3)10-8-21)17-26(34)30-20-5-12-23(13-6-20)42(37,38)31-27-28-15-14-19(2)29-27/h4-16H,17H2,1-3H3,(H,30,34)(H,28,29,31)
• InChIKey: HUVAAJDSEIMIOP-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 190.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.67
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

The IUPAC name of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (CID 46778322) is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.

What is the SMILES notation for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

The canonical SMILES for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

The InChIKey is HUVAAJDSEIMIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O8S2/c1-18-4-11-24(16-25(18)33(35)36)43(39,40)32(21-7-9-22(41-3)10-8-21)17-26(34)30-20-5-12-23(13-6-20)42(37,38)31-27-28-15-14-19(2)29-27/h4-16H,17H2,1-3H3,(H,30,34)(H,28,29,31).

What are the key properties of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 626.67 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 46778322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).