2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C35H37FN4O7S — CID 132645850

About 2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132645850) has the molecular formula C35H37FN4O7S and a molecular weight of 676.77 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
• PubChem CID: 132645850
• Molecular Formula: C35H37FN4O7S
• Molecular Weight: 676.77 g/mol
• Exact Mass: 676.24
• IUPAC Name: 2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C35H37FN4O7S/c1-4-20-37-35(42)33(21-26-8-6-5-7-9-26)38(23-27-11-13-28(36)14-12-27)34(41)24-39(29-15-17-30(47-3)18-16-29)48(45,46)31-19-10-25(2)32(22-31)40(43)44/h5-19,22,33H,4,20-21,23-24H2,1-3H3,(H,37,42)
• InChIKey: ABCIEXYWRIJZMM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.77
LogP ≤ 5	5.41
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-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?

The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132645850) is 2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

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

The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is ABCIEXYWRIJZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O7S/c1-4-20-37-35(42)33(21-26-8-6-5-7-9-26)38(23-27-11-13-28(36)14-12-27)34(41)24-39(29-15-17-30(47-3)18-16-29)48(45,46)31-19-10-25(2)32(22-31)40(43)44/h5-19,22,33H,4,20-21,23-24H2,1-3H3,(H,37,42).

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

2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 676.77 g/mol, XLogP of 5.41, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132645850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).