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

C24H22F3N3O5S — CID 129278316

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

3-[(2S)-6-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 129278316) has the molecular formula C24H22F3N3O5S and a molecular weight of 521.52 g/mol. Its IUPAC name is 3-[(2S)-6-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 129278316
• Molecular Formula: C24H22F3N3O5S
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.12
• IUPAC Name: 3-[(2S)-6-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: Cn1nccc1/C=C/c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2
• InChI: InChI=1S/C24H22F3N3O5S/c1-29-18(11-12-28-29)7-5-16-6-9-22-21(13-16)30(15-19(35-22)8-10-23(31)32)36(33,34)20-4-2-3-17(14-20)24(25,26)27/h2-7,9,11-14,19H,8,10,15H2,1H3,(H,31,32)/b7-5+/t19-/m0/s1
• InChIKey: CPMJTABBOFCATB-XZXOBPBMSA-N
• XLogP: 4.43
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-6-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 129278316) is 3-[(2S)-6-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

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

The canonical SMILES for 3-[(2S)-6-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is Cn1nccc1/C=C/c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2.

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

The InChIKey is CPMJTABBOFCATB-XZXOBPBMSA-N. The full InChI is InChI=1S/C24H22F3N3O5S/c1-29-18(11-12-28-29)7-5-16-6-9-22-21(13-16)30(15-19(35-22)8-10-23(31)32)36(33,34)20-4-2-3-17(14-20)24(25,26)27/h2-7,9,11-14,19H,8,10,15H2,1H3,(H,31,32)/b7-5+/t19-/m0/s1.

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

3-[(2S)-6-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 521.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-[(E)-2-(2-methylpyrazol-3-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 129278316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).