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

C29H24F7NO7S — CID 138596525

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

4-[[(2S)-6-[3-(difluoromethoxy)-2,5-difluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]oxane-4-carboxylic acid (PubChem CID 138596525) has the molecular formula C29H24F7NO7S and a molecular weight of 663.56 g/mol. Its IUPAC name is 4-[[(2S)-6-[3-(difluoromethoxy)-2,5-difluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]oxane-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-6-[3-(difluoromethoxy)-2,5-difluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]oxane-4-carboxylic acid
• PubChem CID: 138596525
• Molecular Formula: C29H24F7NO7S
• Molecular Weight: 663.56 g/mol
• Exact Mass: 663.12
• IUPAC Name: 4-[[(2S)-6-[3-(difluoromethoxy)-2,5-difluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]oxane-4-carboxylic acid
• SMILES: O=C(O)C1(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)cc(OC(F)F)c4F)ccc3O2)CCOCC1
• InChI: InChI=1S/C29H24F7NO7S/c30-18-12-21(25(31)24(13-18)44-27(32)33)16-4-5-23-22(10-16)37(45(40,41)20-3-1-2-17(11-20)29(34,35)36)15-19(43-23)14-28(26(38)39)6-8-42-9-7-28/h1-5,10-13,19,27H,6-9,14-15H2,(H,38,39)/t19-/m0/s1
• InChIKey: JYVVFQUIEQFMCT-IBGZPJMESA-N
• XLogP: 6.48
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.56
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[(2S)-6-[3-(difluoromethoxy)-2,5-difluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]oxane-4-carboxylic acid (CID 138596525) is 4-[[(2S)-6-[3-(difluoromethoxy)-2,5-difluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]oxane-4-carboxylic acid.

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

The canonical SMILES for 4-[[(2S)-6-[3-(difluoromethoxy)-2,5-difluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]oxane-4-carboxylic acid is O=C(O)C1(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)cc(OC(F)F)c4F)ccc3O2)CCOCC1.

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

The InChIKey is JYVVFQUIEQFMCT-IBGZPJMESA-N. The full InChI is InChI=1S/C29H24F7NO7S/c30-18-12-21(25(31)24(13-18)44-27(32)33)16-4-5-23-22(10-16)37(45(40,41)20-3-1-2-17(11-20)29(34,35)36)15-19(43-23)14-28(26(38)39)6-8-42-9-7-28/h1-5,10-13,19,27H,6-9,14-15H2,(H,38,39)/t19-/m0/s1.

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

4-[[(2S)-6-[3-(difluoromethoxy)-2,5-difluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]oxane-4-carboxylic acid has a molecular weight of 663.56 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-6-[3-(difluoromethoxy)-2,5-difluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 138596525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).