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

C26H20F5NO5S — CID 138596557

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

3-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1-carboxylic acid (PubChem CID 138596557) has the molecular formula C26H20F5NO5S and a molecular weight of 553.51 g/mol. Its IUPAC name is 3-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 138596557
• Molecular Formula: C26H20F5NO5S
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.10
• IUPAC Name: 3-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1-carboxylic acid
• SMILES: O=C(O)C1CC([C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)ccc4F)ccc3O2)C1
• InChI: InChI=1S/C26H20F5NO5S/c27-18-5-6-21(28)20(12-18)14-4-7-23-22(10-14)32(13-24(37-23)15-8-16(9-15)25(33)34)38(35,36)19-3-1-2-17(11-19)26(29,30)31/h1-7,10-12,15-16,24H,8-9,13H2,(H,33,34)/t15?,16?,24-/m1/s1
• InChIKey: CBXVMNNQUVCNLX-KQPQDQJMSA-N
• XLogP: 5.72
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1-carboxylic acid (CID 138596557) is 3-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1-carboxylic acid.

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

The canonical SMILES for 3-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1-carboxylic acid is O=C(O)C1CC([C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)ccc4F)ccc3O2)C1.

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

The InChIKey is CBXVMNNQUVCNLX-KQPQDQJMSA-N. The full InChI is InChI=1S/C26H20F5NO5S/c27-18-5-6-21(28)20(12-18)14-4-7-23-22(10-14)32(13-24(37-23)15-8-16(9-15)25(33)34)38(35,36)19-3-1-2-17(11-19)26(29,30)31/h1-7,10-12,15-16,24H,8-9,13H2,(H,33,34)/t15?,16?,24-/m1/s1.

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

3-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1-carboxylic acid has a molecular weight of 553.51 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 138596557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).