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

C27H25Cl2NO6S — CID 134266032

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

3-[(2S)-6-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 134266032) has the molecular formula C27H25Cl2NO6S and a molecular weight of 562.47 g/mol. Its IUPAC name is 3-[(2S)-6-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 134266032
• Molecular Formula: C27H25Cl2NO6S
• Molecular Weight: 562.47 g/mol
• Exact Mass: 561.08
• IUPAC Name: 3-[(2S)-6-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: COc1cc(Cl)c(/C=C/c2ccc3c(c2)N(S(=O)(=O)c2cccc(C)c2)C[C@H](CCC(=O)O)O3)c(Cl)c1
• InChI: InChI=1S/C27H25Cl2NO6S/c1-17-4-3-5-21(12-17)37(33,34)30-16-19(8-11-27(31)32)36-26-10-7-18(13-25(26)30)6-9-22-23(28)14-20(35-2)15-24(22)29/h3-7,9-10,12-15,19H,8,11,16H2,1-2H3,(H,31,32)/b9-6+/t19-/m0/s1
• InChIKey: JLCQHHFDIBEPJC-AIADIJKESA-N
• XLogP: 6.30
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.47
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2,6-dichloro-4-methoxyphenyl)ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-6-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 134266032) is 3-[(2S)-6-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

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

The canonical SMILES for 3-[(2S)-6-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is COc1cc(Cl)c(/C=C/c2ccc3c(c2)N(S(=O)(=O)c2cccc(C)c2)C[C@H](CCC(=O)O)O3)c(Cl)c1.

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

The InChIKey is JLCQHHFDIBEPJC-AIADIJKESA-N. The full InChI is InChI=1S/C27H25Cl2NO6S/c1-17-4-3-5-21(12-17)37(33,34)30-16-19(8-11-27(31)32)36-26-10-7-18(13-25(26)30)6-9-22-23(28)14-20(35-2)15-24(22)29/h3-7,9-10,12-15,19H,8,11,16H2,1-2H3,(H,31,32)/b9-6+/t19-/m0/s1.

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

3-[(2S)-6-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 562.47 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 134266032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).