N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

C30H35F2N3O6S — CID 132750874

About N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 132750874) has the molecular formula C30H35F2N3O6S and a molecular weight of 603.69 g/mol. Its IUPAC name is N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
• PubChem CID: 132750874
• Molecular Formula: C30H35F2N3O6S
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.22
• IUPAC Name: N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C30H35F2N3O6S/c1-5-6-17-33-30(37)21(2)34(19-22-7-9-23(31)10-8-22)29(36)20-35(25-13-11-24(32)12-14-25)42(38,39)26-15-16-27(40-3)28(18-26)41-4/h7-16,18,21H,5-6,17,19-20H2,1-4H3,(H,33,37)
• InChIKey: YYEXRAILRQVQEB-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

The IUPAC name of N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 132750874) is N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

What is the SMILES notation for N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

The canonical SMILES for N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

The InChIKey is YYEXRAILRQVQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O6S/c1-5-6-17-33-30(37)21(2)34(19-22-7-9-23(31)10-8-22)29(36)20-35(25-13-11-24(32)12-14-25)42(38,39)26-15-16-27(40-3)28(18-26)41-4/h7-16,18,21H,5-6,17,19-20H2,1-4H3,(H,33,37).

What are the key properties of N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 603.69 g/mol, XLogP of 4.51, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 132750874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).