N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide

C31H38FN3O5S — CID 132632580

About N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide

N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132632580) has the molecular formula C31H38FN3O5S and a molecular weight of 583.73 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 132632580
• Molecular Formula: C31H38FN3O5S
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.25
• IUPAC Name: N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C31H38FN3O5S/c1-4-20-33-31(37)28(22-24-13-6-5-7-14-24)34(23-25-15-8-9-16-26(25)32)30(36)19-12-21-35(41(3,38)39)27-17-10-11-18-29(27)40-2/h5-11,13-18,28H,4,12,19-23H2,1-3H3,(H,33,37)
• InChIKey: VMZFIJVVQUSRIS-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (CID 132632580) is N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O.

What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

The InChIKey is VMZFIJVVQUSRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O5S/c1-4-20-33-31(37)28(22-24-13-6-5-7-14-24)34(23-25-15-8-9-16-26(25)32)30(36)19-12-21-35(41(3,38)39)27-17-10-11-18-29(27)40-2/h5-11,13-18,28H,4,12,19-23H2,1-3H3,(H,33,37).

What are the key properties of N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 583.73 g/mol, XLogP of 4.55, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132632580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).