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

C29H33FN4O7S — CID 132695335

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

2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132695335) has the molecular formula C29H33FN4O7S and a molecular weight of 600.67 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 132695335
• Molecular Formula: C29H33FN4O7S
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.21
• IUPAC Name: 2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C29H33FN4O7S/c1-19(2)31-29(36)21(4)32(17-22-7-9-23(30)10-8-22)28(35)18-33(24-11-13-25(41-5)14-12-24)42(39,40)26-15-6-20(3)27(16-26)34(37)38/h6-16,19,21H,17-18H2,1-5H3,(H,31,36)
• InChIKey: XBLUNCXLWIXISU-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	4.19
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]-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 132695335) is 2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

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

The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.

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

The InChIKey is XBLUNCXLWIXISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O7S/c1-19(2)31-29(36)21(4)32(17-22-7-9-23(30)10-8-22)28(35)18-33(24-11-13-25(41-5)14-12-24)42(39,40)26-15-6-20(3)27(16-26)34(37)38/h6-16,19,21H,17-18H2,1-5H3,(H,31,36).

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

2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 600.67 g/mol, XLogP of 4.19, 12 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]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132695335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).