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

C27H20F5NO5S — CID 145207585

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

[(1S,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopent-3-yn-1-yl]methanediol (PubChem CID 145207585) has the molecular formula C27H20F5NO5S and a molecular weight of 565.52 g/mol. Its IUPAC name is [(1S,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopent-3-yn-1-yl]methanediol.

Molecular Properties

• Compound Name: [(1S,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopent-3-yn-1-yl]methanediol
• PubChem CID: 145207585
• Molecular Formula: C27H20F5NO5S
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.10
• IUPAC Name: [(1S,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopent-3-yn-1-yl]methanediol
• SMILES: O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@H]([C@H]2C#CC[C@@H]2C(O)O)Oc2ccc(-c3cc(F)ccc3F)cc21
• InChI: InChI=1S/C27H20F5NO5S/c28-17-8-9-22(29)21(13-17)15-7-10-24-23(11-15)33(14-25(38-24)19-5-2-6-20(19)26(34)35)39(36,37)18-4-1-3-16(12-18)27(30,31)32/h1,3-4,7-13,19-20,25-26,34-35H,6,14H2/t19-,20-,25+/m0/s1
• InChIKey: WXMSHEFSOPLKFY-ZYLNGJIFSA-N
• XLogP: 4.56
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopent-3-yn-1-yl]methanediol (CID 145207585) is [(1S,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopent-3-yn-1-yl]methanediol.

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

The canonical SMILES for [(1S,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopent-3-yn-1-yl]methanediol is O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@H]([C@H]2C#CC[C@@H]2C(O)O)Oc2ccc(-c3cc(F)ccc3F)cc21.

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

The InChIKey is WXMSHEFSOPLKFY-ZYLNGJIFSA-N. The full InChI is InChI=1S/C27H20F5NO5S/c28-17-8-9-22(29)21(13-17)15-7-10-24-23(11-15)33(14-25(38-24)19-5-2-6-20(19)26(34)35)39(36,37)18-4-1-3-16(12-18)27(30,31)32/h1,3-4,7-13,19-20,25-26,34-35H,6,14H2/t19-,20-,25+/m0/s1.

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

[(1S,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopent-3-yn-1-yl]methanediol has a molecular weight of 565.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopent-3-yn-1-yl]methanediol is sourced from PubChem (CID 145207585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).