6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid

C28H30F3NO7S — CID 145207487

About 6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid

6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid (PubChem CID 145207487) has the molecular formula C28H30F3NO7S and a molecular weight of 581.61 g/mol. Its IUPAC name is 6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid
• PubChem CID: 145207487
• Molecular Formula: C28H30F3NO7S
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.17
• IUPAC Name: 6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid
• SMILES: CC(C)(C)C(=O)O.COc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO3)c1OC
• InChI: InChI=1S/C23H20F3NO5S.C5H10O2/c1-30-21-8-4-7-18(22(21)31-2)15-9-10-20-19(13-15)27(11-12-32-20)33(28,29)17-6-3-5-16(14-17)23(24,25)26;1-5(2,3)4(6)7/h3-10,13-14H,11-12H2,1-2H3;1-3H3,(H,6,7)
• InChIKey: SGADPRGMHFQLCB-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid?

The IUPAC name of 6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid (CID 145207487) is 6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid.

What is the SMILES notation for 6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid?

The canonical SMILES for 6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid is CC(C)(C)C(=O)O.COc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO3)c1OC.

What is the InChIKey of 6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid?

The InChIKey is SGADPRGMHFQLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO5S.C5H10O2/c1-30-21-8-4-7-18(22(21)31-2)15-9-10-20-19(13-15)27(11-12-32-20)33(28,29)17-6-3-5-16(14-17)23(24,25)26;1-5(2,3)4(6)7/h3-10,13-14H,11-12H2,1-2H3;1-3H3,(H,6,7).

What are the key properties of 6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid?

6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid has a molecular weight of 581.61 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid is sourced from PubChem (CID 145207487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).