3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C25H22F2N2O6S — CID 129278494

About 3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 129278494) has the molecular formula C25H22F2N2O6S and a molecular weight of 516.52 g/mol. Its IUPAC name is 3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 129278494
• Molecular Formula: C25H22F2N2O6S
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.12
• IUPAC Name: 3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(OC(F)F)c2)c2cc(/C=C/c3ccccn3)ccc2O1
• InChI: InChI=1S/C25H22F2N2O6S/c26-25(27)35-19-5-3-6-21(15-19)36(32,33)29-16-20(10-12-24(30)31)34-23-11-8-17(14-22(23)29)7-9-18-4-1-2-13-28-18/h1-9,11,13-15,20,25H,10,12,16H2,(H,30,31)/b9-7+/t20-/m0/s1
• InChIKey: GVEBZRGXUGGDLW-JCOOBLOPSA-N
• XLogP: 4.67
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 129278494) is 3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(OC(F)F)c2)c2cc(/C=C/c3ccccn3)ccc2O1.

What is the InChIKey of 3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is GVEBZRGXUGGDLW-JCOOBLOPSA-N. The full InChI is InChI=1S/C25H22F2N2O6S/c26-25(27)35-19-5-3-6-21(15-19)36(32,33)29-16-20(10-12-24(30)31)34-23-11-8-17(14-22(23)29)7-9-18-4-1-2-13-28-18/h1-9,11,13-15,20,25H,10,12,16H2,(H,30,31)/b9-7+/t20-/m0/s1.

What are the key properties of 3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 516.52 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 129278494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).