3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-[2-(trifluoromethyl)-3-pyridinyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C26H23F3N2O5S — CID 134266029

About 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-[2-(trifluoromethyl)-3-pyridinyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-[2-(trifluoromethyl)-3-pyridinyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 134266029) has the molecular formula C26H23F3N2O5S and a molecular weight of 532.54 g/mol. Its IUPAC name is 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-[2-(trifluoromethyl)-3-pyridinyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-[2-(trifluoromethyl)-3-pyridinyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 134266029
• Molecular Formula: C26H23F3N2O5S
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.13
• IUPAC Name: 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-[2-(trifluoromethyl)-3-pyridinyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(/C=C/c4cccnc4C(F)(F)F)cc32)c1
• InChI: InChI=1S/C26H23F3N2O5S/c1-17-4-2-6-21(14-17)37(34,35)31-16-20(10-12-24(32)33)36-23-11-8-18(15-22(23)31)7-9-19-5-3-13-30-25(19)26(27,28)29/h2-9,11,13-15,20H,10,12,16H2,1H3,(H,32,33)/b9-7+/t20-/m0/s1
• InChIKey: WRFCSAFGZZACRR-JCOOBLOPSA-N
• XLogP: 5.40
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-[2-(trifluoromethyl)-3-pyridinyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 134266029) is 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-[2-(trifluoromethyl)-3-pyridinyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

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

The canonical SMILES for 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-[2-(trifluoromethyl)-3-pyridinyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(/C=C/c4cccnc4C(F)(F)F)cc32)c1.

What is the InChIKey of 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-[2-(trifluoromethyl)-3-pyridinyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is WRFCSAFGZZACRR-JCOOBLOPSA-N. The full InChI is InChI=1S/C26H23F3N2O5S/c1-17-4-2-6-21(14-17)37(34,35)31-16-20(10-12-24(32)33)36-23-11-8-18(15-22(23)31)7-9-19-5-3-13-30-25(19)26(27,28)29/h2-9,11,13-15,20H,10,12,16H2,1H3,(H,32,33)/b9-7+/t20-/m0/s1.

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

3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-[2-(trifluoromethyl)-3-pyridinyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 532.54 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(E)-2-[2-(trifluoromethyl)-3-pyridinyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 134266029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).