methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

C28H24ClF4NO6S — CID 129278749

About methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 129278749) has the molecular formula C28H24ClF4NO6S and a molecular weight of 614.01 g/mol. Its IUPAC name is methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 129278749
• Molecular Formula: C28H24ClF4NO6S
• Molecular Weight: 614.01 g/mol
• Exact Mass: 613.09
• IUPAC Name: methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• SMILES: COC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(OC(F)F)c2)c2cc(/C=C(\C)c3c(F)cccc3Cl)c(F)cc2O1
• InChI: InChI=1S/C28H24ClF4NO6S/c1-16(27-21(29)7-4-8-22(27)30)11-17-12-24-25(14-23(17)31)39-19(9-10-26(35)38-2)15-34(24)41(36,37)20-6-3-5-18(13-20)40-28(32)33/h3-8,11-14,19,28H,9-10,15H2,1-2H3/b16-11+/t19-/m0/s1
• InChIKey: UKMMDTCMBVQLFP-SKTWIKFTSA-N
• XLogP: 6.69
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.01
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 129278749) is methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The canonical SMILES for methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is COC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(OC(F)F)c2)c2cc(/C=C(\C)c3c(F)cccc3Cl)c(F)cc2O1.

What is the InChIKey of methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The InChIKey is UKMMDTCMBVQLFP-SKTWIKFTSA-N. The full InChI is InChI=1S/C28H24ClF4NO6S/c1-16(27-21(29)7-4-8-22(27)30)11-17-12-24-25(14-23(17)31)39-19(9-10-26(35)38-2)15-34(24)41(36,37)20-6-3-5-18(13-20)40-28(32)33/h3-8,11-14,19,28H,9-10,15H2,1-2H3/b16-11+/t19-/m0/s1.

What are the key properties of methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 614.01 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 129278749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).