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

C30H34ClFN4O7S — CID 133151636

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

N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 133151636) has the molecular formula C30H34ClFN4O7S and a molecular weight of 649.14 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]propanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
• PubChem CID: 133151636
• Molecular Formula: C30H34ClFN4O7S
• Molecular Weight: 649.14 g/mol
• Exact Mass: 648.18
• IUPAC Name: N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H34ClFN4O7S/c1-5-6-15-33-30(38)21(3)34(18-22-9-7-8-10-25(22)32)29(37)19-35(27-16-23(31)12-14-28(27)43-4)44(41,42)24-13-11-20(2)26(17-24)36(39)40/h7-14,16-17,21H,5-6,15,18-19H2,1-4H3,(H,33,38)
• InChIKey: PTJPKZSQNHLPJK-UHFFFAOYSA-N
• XLogP: 5.23
• 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	649.14
LogP ≤ 5	5.23
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]propanamide?

The IUPAC name of N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 133151636) is N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

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]propanamide?

The canonical SMILES for N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)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]propanamide?

The InChIKey is PTJPKZSQNHLPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN4O7S/c1-5-6-15-33-30(38)21(3)34(18-22-9-7-8-10-25(22)32)29(37)19-35(27-16-23(31)12-14-28(27)43-4)44(41,42)24-13-11-20(2)26(17-24)36(39)40/h7-14,16-17,21H,5-6,15,18-19H2,1-4H3,(H,33,38).

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]propanamide?

N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 649.14 g/mol, XLogP of 5.23, 14 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]propanamide is sourced from PubChem (CID 133151636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).