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

C24H31BrFN3O4S — CID 133195008

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

N-[(4-bromophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133195008) has the molecular formula C24H31BrFN3O4S and a molecular weight of 556.50 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 133195008
• Molecular Formula: C24H31BrFN3O4S
• Molecular Weight: 556.50 g/mol
• Exact Mass: 555.12
• IUPAC Name: N-[(4-bromophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
• InChI: InChI=1S/C24H31BrFN3O4S/c1-17(2)27-24(31)18(3)28(16-19-7-9-20(25)10-8-19)23(30)6-5-15-29(34(4,32)33)22-13-11-21(26)12-14-22/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,27,31)
• InChIKey: PWSZWCIIDFJCKA-UHFFFAOYSA-N
• XLogP: 4.08
• 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	556.50
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4-bromophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133195008) is N-[(4-bromophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O.

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

The InChIKey is PWSZWCIIDFJCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrFN3O4S/c1-17(2)27-24(31)18(3)28(16-19-7-9-20(25)10-8-19)23(30)6-5-15-29(34(4,32)33)22-13-11-21(26)12-14-22/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,27,31).

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

N-[(4-bromophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 556.50 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133195008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).