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

C24H31ClFN3O4S — CID 133201467

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

N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133201467) has the molecular formula C24H31ClFN3O4S and a molecular weight of 512.05 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 133201467
• Molecular Formula: C24H31ClFN3O4S
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.17
• IUPAC Name: N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
• InChI: InChI=1S/C24H31ClFN3O4S/c1-17(2)27-24(31)18(3)28(16-19-9-7-10-20(25)15-19)23(30)13-8-14-29(34(4,32)33)22-12-6-5-11-21(22)26/h5-7,9-12,15,17-18H,8,13-14,16H2,1-4H3,(H,27,31)
• InChIKey: NUQNOKJHFAYTLI-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133201467) is N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O.

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

The InChIKey is NUQNOKJHFAYTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN3O4S/c1-17(2)27-24(31)18(3)28(16-19-9-7-10-20(25)15-19)23(30)13-8-14-29(34(4,32)33)22-12-6-5-11-21(22)26/h5-7,9-12,15,17-18H,8,13-14,16H2,1-4H3,(H,27,31).

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

N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 512.05 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133201467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).