2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide

C27H26ClN5O6S — CID 43886437

About 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide

2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide (PubChem CID 43886437) has the molecular formula C27H26ClN5O6S and a molecular weight of 584.05 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
• PubChem CID: 43886437
• Molecular Formula: C27H26ClN5O6S
• Molecular Weight: 584.05 g/mol
• Exact Mass: 583.13
• IUPAC Name: 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1-n1ccnc1C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H26ClN5O6S/c1-18-8-10-22(15-24(18)33(35)36)40(37,38)32(25-14-21(28)9-11-26(25)39-3)17-27(34)30-16-20-6-4-5-7-23(20)31-13-12-29-19(31)2/h4-15H,16-17H2,1-3H3,(H,30,34)
• InChIKey: ZXWGGJVURKHPHT-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 136.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.05
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?

The IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide (CID 43886437) is 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?

The canonical SMILES for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide is COc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1-n1ccnc1C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?

The InChIKey is ZXWGGJVURKHPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O6S/c1-18-8-10-22(15-24(18)33(35)36)40(37,38)32(25-14-21(28)9-11-26(25)39-3)17-27(34)30-16-20-6-4-5-7-23(20)31-13-12-29-19(31)2/h4-15H,16-17H2,1-3H3,(H,30,34).

What are the key properties of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?

2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 584.05 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 43886437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).