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

C30H36ClN3O4S — CID 132630293

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

N-[(2-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132630293) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 132630293
• Molecular Formula: C30H36ClN3O4S
• Molecular Weight: 570.16 g/mol
• Exact Mass: 569.21
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
• InChI: InChI=1S/C30H36ClN3O4S/c1-3-20-32-30(36)28(22-24-13-6-4-7-14-24)33(23-25-15-10-11-18-27(25)31)29(35)19-12-21-34(39(2,37)38)26-16-8-5-9-17-26/h4-11,13-18,28H,3,12,19-23H2,1-2H3,(H,32,36)
• InChIKey: UAEDSNQDSCBPJP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.16
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (CID 132630293) is N-[(2-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.

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

The InChIKey is UAEDSNQDSCBPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-3-20-32-30(36)28(22-24-13-6-4-7-14-24)33(23-25-15-10-11-18-27(25)31)29(35)19-12-21-34(39(2,37)38)26-16-8-5-9-17-26/h4-11,13-18,28H,3,12,19-23H2,1-2H3,(H,32,36).

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

N-[(2-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 570.16 g/mol, XLogP of 5.05, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132630293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).