4-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylbutanoic acid

C27H25F4NO6S — CID 138596491

About 4-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylbutanoic acid

4-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylbutanoic acid (PubChem CID 138596491) has the molecular formula C27H25F4NO6S and a molecular weight of 567.56 g/mol. Its IUPAC name is 4-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylbutanoic acid
• PubChem CID: 138596491
• Molecular Formula: C27H25F4NO6S
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.13
• IUPAC Name: 4-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylbutanoic acid
• SMILES: CC(C)(CCC1CN(S(=O)(=O)c2cccc(OC(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1)C(=O)O
• InChI: InChI=1S/C27H25F4NO6S/c1-27(2,25(33)34)11-10-19-15-32(39(35,36)20-5-3-4-18(14-20)38-26(30)31)23-12-16(6-9-24(23)37-19)21-13-17(28)7-8-22(21)29/h3-9,12-14,19,26H,10-11,15H2,1-2H3,(H,33,34)
• InChIKey: WCZRSDZQPCURAR-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylbutanoic acid (CID 138596491) is 4-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylbutanoic acid.

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

The canonical SMILES for 4-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylbutanoic acid is CC(C)(CCC1CN(S(=O)(=O)c2cccc(OC(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1)C(=O)O.

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

The InChIKey is WCZRSDZQPCURAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO6S/c1-27(2,25(33)34)11-10-19-15-32(39(35,36)20-5-3-4-18(14-20)38-26(30)31)23-12-16(6-9-24(23)37-19)21-13-17(28)7-8-22(21)29/h3-9,12-14,19,26H,10-11,15H2,1-2H3,(H,33,34).

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

4-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylbutanoic acid has a molecular weight of 567.56 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 138596491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).