4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide

C31H38FN3O4S — CID 133232030

About 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 133232030) has the molecular formula C31H38FN3O4S and a molecular weight of 567.73 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
• PubChem CID: 133232030
• Molecular Formula: C31H38FN3O4S
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.26
• IUPAC Name: 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H38FN3O4S/c1-3-4-21-33-31(37)29(23-25-14-7-5-8-15-25)35(24-26-16-11-12-19-28(26)32)30(36)20-13-22-34(2)40(38,39)27-17-9-6-10-18-27/h5-12,14-19,29H,3-4,13,20-24H2,1-2H3,(H,33,37)
• InChIKey: ATPFCFYLZMPGIC-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?

The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (CID 133232030) is 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.

What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?

The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.

What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?

The InChIKey is ATPFCFYLZMPGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O4S/c1-3-4-21-33-31(37)29(23-25-14-7-5-8-15-25)35(24-26-16-11-12-19-28(26)32)30(36)20-13-22-34(2)40(38,39)27-17-9-6-10-18-27/h5-12,14-19,29H,3-4,13,20-24H2,1-2H3,(H,33,37).

What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?

4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 567.73 g/mol, XLogP of 4.78, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 133232030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).