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

C31H39N3O4S — CID 132626854

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

N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132626854) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 132626854
• Molecular Formula: C31H39N3O4S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.27
• IUPAC Name: N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
• InChI: InChI=1S/C31H39N3O4S/c1-4-21-32-31(36)29(23-26-12-7-5-8-13-26)33(24-27-19-17-25(2)18-20-27)30(35)16-11-22-34(39(3,37)38)28-14-9-6-10-15-28/h5-10,12-15,17-20,29H,4,11,16,21-24H2,1-3H3,(H,32,36)
• InChIKey: XDOXCNFSLVCOBO-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (CID 132626854) is N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.

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

The InChIKey is XDOXCNFSLVCOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-4-21-32-31(36)29(23-26-12-7-5-8-13-26)33(24-27-19-17-25(2)18-20-27)30(35)16-11-22-34(39(3,37)38)28-14-9-6-10-15-28/h5-10,12-15,17-20,29H,4,11,16,21-24H2,1-3H3,(H,32,36).

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

N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 549.74 g/mol, XLogP of 4.71, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132626854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).