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

C31H37ClN4O7S — CID 132756991

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

2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132756991) has the molecular formula C31H37ClN4O7S and a molecular weight of 645.18 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 132756991
• Molecular Formula: C31H37ClN4O7S
• Molecular Weight: 645.18 g/mol
• Exact Mass: 644.21
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
• SMILES: CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H37ClN4O7S/c1-6-28(31(38)33-18-21(2)3)34(19-23-8-10-24(32)11-9-23)30(37)20-35(25-12-14-26(43-5)15-13-25)44(41,42)27-16-7-22(4)29(17-27)36(39)40/h7-17,21,28H,6,18-20H2,1-5H3,(H,33,38)
• InChIKey: JFFITLMHZLXMQG-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.18
LogP ≤ 5	5.34
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-(2-methylpropyl)butanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132756991) is 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)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-(2-methylpropyl)butanamide?

The InChIKey is JFFITLMHZLXMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O7S/c1-6-28(31(38)33-18-21(2)3)34(19-23-8-10-24(32)11-9-23)30(37)20-35(25-12-14-26(43-5)15-13-25)44(41,42)27-16-7-22(4)29(17-27)36(39)40/h7-17,21,28H,6,18-20H2,1-5H3,(H,33,38).

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

2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 645.18 g/mol, XLogP of 5.34, 14 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-(2-methylpropyl)butanamide is sourced from PubChem (CID 132756991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).