3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[1-(2,2-difluoroethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C27H25ClF5N3O7S — CID 129278700

About 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[1-(2,2-difluoroethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[1-(2,2-difluoroethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 129278700) has the molecular formula C27H25ClF5N3O7S and a molecular weight of 666.02 g/mol. Its IUPAC name is 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[1-(2,2-difluoroethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[1-(2,2-difluoroethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 129278700
• Molecular Formula: C27H25ClF5N3O7S
• Molecular Weight: 666.02 g/mol
• Exact Mass: 665.10
• IUPAC Name: 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[1-(2,2-difluoroethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: O=C(O)CC[C@H]1CN(S(=O)(=O)c2cn(CC(F)F)nc2OCCO)c2cc(/C=C/c3c(Cl)cccc3C(F)(F)F)ccc2O1
• InChI: InChI=1S/C27H25ClF5N3O7S/c28-20-3-1-2-19(27(31,32)33)18(20)7-4-16-5-8-22-21(12-16)36(13-17(43-22)6-9-25(38)39)44(40,41)23-14-35(15-24(29)30)34-26(23)42-11-10-37/h1-5,7-8,12,14,17,24,37H,6,9-11,13,15H2,(H,38,39)/b7-4+/t17-/m0/s1
• InChIKey: BCEDEPYNVKVTPP-PFWMLDTASA-N
• XLogP: 5.18
• TPSA: 131.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.02
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[1-(2,2-difluoroethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[1-(2,2-difluoroethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 129278700) is 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[1-(2,2-difluoroethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[1-(2,2-difluoroethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[1-(2,2-difluoroethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is O=C(O)CC[C@H]1CN(S(=O)(=O)c2cn(CC(F)F)nc2OCCO)c2cc(/C=C/c3c(Cl)cccc3C(F)(F)F)ccc2O1.

What is the InChIKey of 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[1-(2,2-difluoroethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is BCEDEPYNVKVTPP-PFWMLDTASA-N. The full InChI is InChI=1S/C27H25ClF5N3O7S/c28-20-3-1-2-19(27(31,32)33)18(20)7-4-16-5-8-22-21(12-16)36(13-17(43-22)6-9-25(38)39)44(40,41)23-14-35(15-24(29)30)34-26(23)42-11-10-37/h1-5,7-8,12,14,17,24,37H,6,9-11,13,15H2,(H,38,39)/b7-4+/t17-/m0/s1.

What are the key properties of 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[1-(2,2-difluoroethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[1-(2,2-difluoroethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 666.02 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-4-[1-(2,2-difluoroethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 129278700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).