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

C28H23ClF5NO5S — CID 138596482

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

3-[[6-(2-chloro-3,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 138596482) has the molecular formula C28H23ClF5NO5S and a molecular weight of 616.00 g/mol. Its IUPAC name is 3-[[6-(2-chloro-3,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[6-(2-chloro-3,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 138596482
• Molecular Formula: C28H23ClF5NO5S
• Molecular Weight: 616.00 g/mol
• Exact Mass: 615.09
• IUPAC Name: 3-[[6-(2-chloro-3,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CC(CC2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)cc(F)c4Cl)ccc3O2)C1
• InChI: InChI=1S/C28H23ClF5NO5S/c1-27(26(36)37)12-15(13-27)7-19-14-35(41(38,39)20-4-2-3-17(9-20)28(32,33)34)23-8-16(5-6-24(23)40-19)21-10-18(30)11-22(31)25(21)29/h2-6,8-11,15,19H,7,12-14H2,1H3,(H,36,37)
• InChIKey: IZUAWRIPROBYJE-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.00
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[6-(2-chloro-3,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylcyclobutane-1-carboxylic acid (CID 138596482) is 3-[[6-(2-chloro-3,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylcyclobutane-1-carboxylic acid.

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

The canonical SMILES for 3-[[6-(2-chloro-3,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylcyclobutane-1-carboxylic acid is CC1(C(=O)O)CC(CC2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)cc(F)c4Cl)ccc3O2)C1.

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

The InChIKey is IZUAWRIPROBYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF5NO5S/c1-27(26(36)37)12-15(13-27)7-19-14-35(41(38,39)20-4-2-3-17(9-20)28(32,33)34)23-8-16(5-6-24(23)40-19)21-10-18(30)11-22(31)25(21)29/h2-6,8-11,15,19H,7,12-14H2,1H3,(H,36,37).

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

3-[[6-(2-chloro-3,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 616.00 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(2-chloro-3,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 138596482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).