4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile

C26H21F5N2O3S — CID 138627647

About 4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile

4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile (PubChem CID 138627647) has the molecular formula C26H21F5N2O3S and a molecular weight of 536.52 g/mol. Its IUPAC name is 4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile.

Molecular Properties

• Compound Name: 4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile
• PubChem CID: 138627647
• Molecular Formula: C26H21F5N2O3S
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.12
• IUPAC Name: 4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile
• SMILES: CC(C#N)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1
• InChI: InChI=1S/C26H21F5N2O3S/c1-16(14-32)5-8-20-15-33(37(34,35)21-4-2-3-18(12-21)26(29,30)31)24-11-17(6-10-25(24)36-20)22-13-19(27)7-9-23(22)28/h2-4,6-7,9-13,16,20H,5,8,15H2,1H3/t16?,20-/m0/s1
• InChIKey: YHNCPNUYMVEWRA-FZCLLLDFSA-N
• XLogP: 6.55
• TPSA: 70.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile?

The IUPAC name of 4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile (CID 138627647) is 4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile.

What is the SMILES notation for 4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile?

The canonical SMILES for 4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile is CC(C#N)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1.

What is the InChIKey of 4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile?

The InChIKey is YHNCPNUYMVEWRA-FZCLLLDFSA-N. The full InChI is InChI=1S/C26H21F5N2O3S/c1-16(14-32)5-8-20-15-33(37(34,35)21-4-2-3-18(12-21)26(29,30)31)24-11-17(6-10-25(24)36-20)22-13-19(27)7-9-23(22)28/h2-4,6-7,9-13,16,20H,5,8,15H2,1H3/t16?,20-/m0/s1.

What are the key properties of 4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile?

4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile has a molecular weight of 536.52 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile is sourced from PubChem (CID 138627647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).