N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide

C27H25N7O9S — CID 5241635

About N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide

N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide (PubChem CID 5241635) has the molecular formula C27H25N7O9S and a molecular weight of 623.60 g/mol. Its IUPAC name is N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide
• PubChem CID: 5241635
• Molecular Formula: C27H25N7O9S
• Molecular Weight: 623.60 g/mol
• Exact Mass: 623.14
• IUPAC Name: N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide
• SMILES: COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])c(Nc4ccc(C)cc4C)c([N+](=O)[O-])c3)cc2)nc(OC)n1
• InChI: InChI=1S/C27H25N7O9S/c1-15-5-10-20(16(2)11-15)29-25-21(33(36)37)12-17(13-22(25)34(38)39)26(35)28-18-6-8-19(9-7-18)44(40,41)32-23-14-24(42-3)31-27(30-23)43-4/h5-14,29H,1-4H3,(H,28,35)(H,30,31,32)
• InChIKey: JGUQYFVMYWXLOL-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 217.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide?

The IUPAC name of N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide (CID 5241635) is N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide.

What is the SMILES notation for N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide?

The canonical SMILES for N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide is COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])c(Nc4ccc(C)cc4C)c([N+](=O)[O-])c3)cc2)nc(OC)n1.

What is the InChIKey of N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide?

The InChIKey is JGUQYFVMYWXLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O9S/c1-15-5-10-20(16(2)11-15)29-25-21(33(36)37)12-17(13-22(25)34(38)39)26(35)28-18-6-8-19(9-7-18)44(40,41)32-23-14-24(42-3)31-27(30-23)43-4/h5-14,29H,1-4H3,(H,28,35)(H,30,31,32).

What are the key properties of N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide?

N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide has a molecular weight of 623.60 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide is sourced from PubChem (CID 5241635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).