(3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide

C24H22F4N2O4S — CID 92648131

About (3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide

(3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 92648131) has the molecular formula C24H22F4N2O4S and a molecular weight of 510.51 g/mol. Its IUPAC name is (3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide
• PubChem CID: 92648131
• Molecular Formula: C24H22F4N2O4S
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.12
• IUPAC Name: (3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc([C@H](CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)N(C)S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C24H22F4N2O4S/c1-30(35(32,33)19-6-4-3-5-7-19)22(16-8-11-18(34-2)12-9-16)15-23(31)29-17-10-13-21(25)20(14-17)24(26,27)28/h3-14,22H,15H2,1-2H3,(H,29,31)/t22-/m0/s1
• InChIKey: ZZFJQBIWEUAXFA-QFIPXVFZSA-N
• XLogP: 5.24
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide?

The IUPAC name of (3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide (CID 92648131) is (3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide.

What is the SMILES notation for (3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide?

The canonical SMILES for (3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide is COc1ccc([C@H](CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)N(C)S(=O)(=O)c2ccccc2)cc1.

What is the InChIKey of (3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide?

The InChIKey is ZZFJQBIWEUAXFA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22F4N2O4S/c1-30(35(32,33)19-6-4-3-5-7-19)22(16-8-11-18(34-2)12-9-16)15-23(31)29-17-10-13-21(25)20(14-17)24(26,27)28/h3-14,22H,15H2,1-2H3,(H,29,31)/t22-/m0/s1.

What are the key properties of (3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide?

(3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 510.51 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[benzenesulfonyl(methyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 92648131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).