N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide

C26H27F5N2O3S — CID 162598899

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide (PubChem CID 162598899) has the molecular formula C26H27F5N2O3S and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide
• PubChem CID: 162598899
• Molecular Formula: C26H27F5N2O3S
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.17
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide
• SMILES: CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NS(=O)c2ccccc2OC(F)(F)F)c1
• InChI: InChI=1S/C26H27F5N2O3S/c1-2-17-6-5-7-18(10-17)15-32-16-23(34)22(13-19-11-20(27)14-21(28)12-19)33-37(35)25-9-4-3-8-24(25)36-26(29,30)31/h3-12,14,22-23,32-34H,2,13,15-16H2,1H3/t22-,23+,37?/m0/s1
• InChIKey: PMHHQBKUDVZVAU-GMHXWXIZSA-N
• XLogP: 4.80
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide (CID 162598899) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NS(=O)c2ccccc2OC(F)(F)F)c1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide?

The InChIKey is PMHHQBKUDVZVAU-GMHXWXIZSA-N. The full InChI is InChI=1S/C26H27F5N2O3S/c1-2-17-6-5-7-18(10-17)15-32-16-23(34)22(13-19-11-20(27)14-21(28)12-19)33-37(35)25-9-4-3-8-24(25)36-26(29,30)31/h3-12,14,22-23,32-34H,2,13,15-16H2,1H3/t22-,23+,37?/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide has a molecular weight of 542.57 g/mol, XLogP of 4.80, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide is sourced from PubChem (CID 162598899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).