N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C36H38ClFN4O7S — CID 133231929

About N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133231929) has the molecular formula C36H38ClFN4O7S and a molecular weight of 725.24 g/mol. Its IUPAC name is N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 133231929
• Molecular Formula: C36H38ClFN4O7S
• Molecular Weight: 725.24 g/mol
• Exact Mass: 724.21
• IUPAC Name: N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C36H38ClFN4O7S/c1-4-5-19-39-36(44)33(20-26-11-7-6-8-12-26)40(23-27-13-9-10-14-30(27)38)35(43)24-41(32-21-28(37)16-18-34(32)49-3)50(47,48)29-17-15-25(2)31(22-29)42(45)46/h6-18,21-22,33H,4-5,19-20,23-24H2,1-3H3,(H,39,44)
• InChIKey: BXRRYBJHMSQNGD-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.24
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 133231929) is N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is BXRRYBJHMSQNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClFN4O7S/c1-4-5-19-39-36(44)33(20-26-11-7-6-8-12-26)40(23-27-13-9-10-14-30(27)38)35(43)24-41(32-21-28(37)16-18-34(32)49-3)50(47,48)29-17-15-25(2)31(22-29)42(45)46/h6-18,21-22,33H,4-5,19-20,23-24H2,1-3H3,(H,39,44).

What are the key properties of N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 725.24 g/mol, XLogP of 6.46, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133231929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).