3-[(2S)-6-[(E)-2-(4-chlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C26H28ClN3O6S — CID 129278650

About 3-[(2S)-6-[(E)-2-(4-chlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-6-[(E)-2-(4-chlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 129278650) has the molecular formula C26H28ClN3O6S and a molecular weight of 546.05 g/mol. Its IUPAC name is 3-[(2S)-6-[(E)-2-(4-chlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-[(E)-2-(4-chlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 129278650
• Molecular Formula: C26H28ClN3O6S
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.14
• IUPAC Name: 3-[(2S)-6-[(E)-2-(4-chlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CCOc1nn(CC)cc1S(=O)(=O)N1C[C@H](CCC(=O)O)Oc2ccc(/C=C/c3ccc(Cl)cc3)cc21
• InChI: InChI=1S/C26H28ClN3O6S/c1-3-29-17-24(26(28-29)35-4-2)37(33,34)30-16-21(12-14-25(31)32)36-23-13-9-19(15-22(23)30)6-5-18-7-10-20(27)11-8-18/h5-11,13,15,17,21H,3-4,12,14,16H2,1-2H3,(H,31,32)/b6-5+/t21-/m0/s1
• InChIKey: MPPTWFPETLYKJA-LYSGITKLSA-N
• XLogP: 4.95
• TPSA: 110.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-chlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-6-[(E)-2-(4-chlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 129278650) is 3-[(2S)-6-[(E)-2-(4-chlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

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

The canonical SMILES for 3-[(2S)-6-[(E)-2-(4-chlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CCOc1nn(CC)cc1S(=O)(=O)N1C[C@H](CCC(=O)O)Oc2ccc(/C=C/c3ccc(Cl)cc3)cc21.

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

The InChIKey is MPPTWFPETLYKJA-LYSGITKLSA-N. The full InChI is InChI=1S/C26H28ClN3O6S/c1-3-29-17-24(26(28-29)35-4-2)37(33,34)30-16-21(12-14-25(31)32)36-23-13-9-19(15-22(23)30)6-5-18-7-10-20(27)11-8-18/h5-11,13,15,17,21H,3-4,12,14,16H2,1-2H3,(H,31,32)/b6-5+/t21-/m0/s1.

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

3-[(2S)-6-[(E)-2-(4-chlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 546.05 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-[(E)-2-(4-chlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 129278650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).