trans-(1R,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid

C50H42F4N2O10S2 — CID 158861963

About trans-(1R,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 158861963) has the molecular formula C50H42F4N2O10S2 and a molecular weight of 971.02 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 158861963
• Molecular Formula: C50H42F4N2O10S2
• Molecular Weight: 971.02 g/mol
• Exact Mass: 970.22
• IUPAC Name: trans-(1R,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H]([C@@H]3C[C@H]3C(=O)O)Oc3ccc(-c4cc(F)ccc4F)cc32)c1.Cc1cccc(S(=O)(=O)N2C[C@H]([C@H]3C[C@@H]3C(=O)O)Oc3ccc(-c4cc(F)ccc4F)cc32)c1
• InChI: InChI=1S/2C25H21F2NO5S/c2*1-14-3-2-4-17(9-14)34(31,32)28-13-24(19-12-20(19)25(29)30)33-23-8-5-15(10-22(23)28)18-11-16(26)6-7-21(18)27/h2*2-11,19-20,24H,12-13H2,1H3,(H,29,30)/t19-,20-,24+;19-,20-,24-/m01/s1
• InChIKey: JATOPJOIGAEYRO-JIXDPEHHSA-N
• XLogP: 9.23
• TPSA: 167.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.02
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid (CID 158861963) is trans-(1R,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid is Cc1cccc(S(=O)(=O)N2C[C@H]([C@@H]3C[C@H]3C(=O)O)Oc3ccc(-c4cc(F)ccc4F)cc32)c1.Cc1cccc(S(=O)(=O)N2C[C@H]([C@H]3C[C@@H]3C(=O)O)Oc3ccc(-c4cc(F)ccc4F)cc32)c1.

What is the InChIKey of trans-(1R,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid?

The InChIKey is JATOPJOIGAEYRO-JIXDPEHHSA-N. The full InChI is InChI=1S/2C25H21F2NO5S/c2*1-14-3-2-4-17(9-14)34(31,32)28-13-24(19-12-20(19)25(29)30)33-23-8-5-15(10-22(23)28)18-11-16(26)6-7-21(18)27/h2*2-11,19-20,24H,12-13H2,1H3,(H,29,30)/t19-,20-,24+;19-,20-,24-/m01/s1.

What are the key properties of trans-(1R,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid?

trans-(1R,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 971.02 g/mol, XLogP of 9.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 158861963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).