2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide

C28H31ClN4O7S — CID 132695521

About 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide

2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 132695521) has the molecular formula C28H31ClN4O7S and a molecular weight of 603.10 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
• PubChem CID: 132695521
• Molecular Formula: C28H31ClN4O7S
• Molecular Weight: 603.10 g/mol
• Exact Mass: 602.16
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
• SMILES: CCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H31ClN4O7S/c1-5-25(28(35)30-3)31(17-20-7-9-21(29)10-8-20)27(34)18-32(22-11-13-23(40-4)14-12-22)41(38,39)24-15-6-19(2)26(16-24)33(36)37/h6-16,25H,5,17-18H2,1-4H3,(H,30,35)
• InChIKey: AKDGATLDFAZGFH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.10
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide (CID 132695521) is 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?

The InChIKey is AKDGATLDFAZGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O7S/c1-5-25(28(35)30-3)31(17-20-7-9-21(29)10-8-20)27(34)18-32(22-11-13-23(40-4)14-12-22)41(38,39)24-15-6-19(2)26(16-24)33(36)37/h6-16,25H,5,17-18H2,1-4H3,(H,30,35).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?

2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide has a molecular weight of 603.10 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132695521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).