3-[(2S)-6-(3-chloro-5-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid

C26H22ClF4NO5S — CID 138596313

About 3-[(2S)-6-(3-chloro-5-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid

3-[(2S)-6-(3-chloro-5-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 138596313) has the molecular formula C26H22ClF4NO5S and a molecular weight of 571.98 g/mol. Its IUPAC name is 3-[(2S)-6-(3-chloro-5-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-(3-chloro-5-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 138596313
• Molecular Formula: C26H22ClF4NO5S
• Molecular Weight: 571.98 g/mol
• Exact Mass: 571.08
• IUPAC Name: 3-[(2S)-6-(3-chloro-5-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(Cl)c3)ccc2O1)C(=O)O
• InChI: InChI=1S/C26H22ClF4NO5S/c1-25(2,24(33)34)13-20-14-32(38(35,36)21-5-3-4-17(11-21)26(29,30)31)22-10-15(6-7-23(22)37-20)16-8-18(27)12-19(28)9-16/h3-12,20H,13-14H2,1-2H3,(H,33,34)/t20-/m0/s1
• InChIKey: GUYMHDRTVQLMPQ-FQEVSTJZSA-N
• XLogP: 6.62
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.98
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-6-(3-chloro-5-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid (CID 138596313) is 3-[(2S)-6-(3-chloro-5-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[(2S)-6-(3-chloro-5-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(Cl)c3)ccc2O1)C(=O)O.

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

The InChIKey is GUYMHDRTVQLMPQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22ClF4NO5S/c1-25(2,24(33)34)13-20-14-32(38(35,36)21-5-3-4-17(11-21)26(29,30)31)22-10-15(6-7-23(22)37-20)16-8-18(27)12-19(28)9-16/h3-12,20H,13-14H2,1-2H3,(H,33,34)/t20-/m0/s1.

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

3-[(2S)-6-(3-chloro-5-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 571.98 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-(3-chloro-5-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 138596313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).