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

C26H24F2N2O6S — CID 129278799

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

methyl 3-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 129278799) has the molecular formula C26H24F2N2O6S and a molecular weight of 530.55 g/mol. Its IUPAC name is methyl 3-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 129278799
• Molecular Formula: C26H24F2N2O6S
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.13
• IUPAC Name: methyl 3-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• SMILES: COC(=O)CCC1CN(S(=O)(=O)c2cccc(OC(F)F)c2)c2cc(/C=C/c3ccccn3)ccc2O1
• InChI: InChI=1S/C26H24F2N2O6S/c1-34-25(31)13-11-21-17-30(37(32,33)22-7-4-6-20(16-22)36-26(27)28)23-15-18(9-12-24(23)35-21)8-10-19-5-2-3-14-29-19/h2-10,12,14-16,21,26H,11,13,17H2,1H3/b10-8+
• InChIKey: UJMYMAZUFQQFBY-CSKARUKUSA-N
• XLogP: 4.76
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 129278799) is methyl 3-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

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

The canonical SMILES for methyl 3-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is COC(=O)CCC1CN(S(=O)(=O)c2cccc(OC(F)F)c2)c2cc(/C=C/c3ccccn3)ccc2O1.

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

The InChIKey is UJMYMAZUFQQFBY-CSKARUKUSA-N. The full InChI is InChI=1S/C26H24F2N2O6S/c1-34-25(31)13-11-21-17-30(37(32,33)22-7-4-6-20(16-22)36-26(27)28)23-15-18(9-12-24(23)35-21)8-10-19-5-2-3-14-29-19/h2-10,12,14-16,21,26H,11,13,17H2,1H3/b10-8+.

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

methyl 3-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 530.55 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 129278799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).