4-[(2S)-6-[3-(difluoromethoxy)-5-methylphenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]bicyclo[2.2.1]heptane-1-carboxylic acid

C31H28F5NO6S — CID 166453050

About 4-[(2S)-6-[3-(difluoromethoxy)-5-methylphenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[(2S)-6-[3-(difluoromethoxy)-5-methylphenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 166453050) has the molecular formula C31H28F5NO6S and a molecular weight of 637.62 g/mol. Its IUPAC name is 4-[(2S)-6-[3-(difluoromethoxy)-5-methylphenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2S)-6-[3-(difluoromethoxy)-5-methylphenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]bicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 166453050
• Molecular Formula: C31H28F5NO6S
• Molecular Weight: 637.62 g/mol
• Exact Mass: 637.16
• IUPAC Name: 4-[(2S)-6-[3-(difluoromethoxy)-5-methylphenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]bicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: Cc1cc(OC(F)F)cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H](C24CCC(C(=O)O)(CC2)C4)O3)c1
• InChI: InChI=1S/C31H28F5NO6S/c1-18-11-20(13-22(12-18)42-28(32)33)19-5-6-25-24(14-19)37(44(40,41)23-4-2-3-21(15-23)31(34,35)36)16-26(43-25)29-7-9-30(17-29,10-8-29)27(38)39/h2-6,11-15,26,28H,7-10,16-17H2,1H3,(H,38,39)/t26-,29?,30?/m1/s1
• InChIKey: HWIBJYHEDIAZAL-YTJKGUGLSA-N
• XLogP: 7.27
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.62
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-6-[3-(difluoromethoxy)-5-methylphenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of 4-[(2S)-6-[3-(difluoromethoxy)-5-methylphenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 166453050) is 4-[(2S)-6-[3-(difluoromethoxy)-5-methylphenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]bicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for 4-[(2S)-6-[3-(difluoromethoxy)-5-methylphenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for 4-[(2S)-6-[3-(difluoromethoxy)-5-methylphenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]bicyclo[2.2.1]heptane-1-carboxylic acid is Cc1cc(OC(F)F)cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H](C24CCC(C(=O)O)(CC2)C4)O3)c1.

What is the InChIKey of 4-[(2S)-6-[3-(difluoromethoxy)-5-methylphenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is HWIBJYHEDIAZAL-YTJKGUGLSA-N. The full InChI is InChI=1S/C31H28F5NO6S/c1-18-11-20(13-22(12-18)42-28(32)33)19-5-6-25-24(14-19)37(44(40,41)23-4-2-3-21(15-23)31(34,35)36)16-26(43-25)29-7-9-30(17-29,10-8-29)27(38)39/h2-6,11-15,26,28H,7-10,16-17H2,1H3,(H,38,39)/t26-,29?,30?/m1/s1.

What are the key properties of 4-[(2S)-6-[3-(difluoromethoxy)-5-methylphenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]bicyclo[2.2.1]heptane-1-carboxylic acid?

4-[(2S)-6-[3-(difluoromethoxy)-5-methylphenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 637.62 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-6-[3-(difluoromethoxy)-5-methylphenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 166453050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).