2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione

C34H28ClFN2O5S — CID 129293247

About 2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione

2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 129293247) has the molecular formula C34H28ClFN2O5S and a molecular weight of 631.13 g/mol. Its IUPAC name is 2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 129293247
• Molecular Formula: C34H28ClFN2O5S
• Molecular Weight: 631.13 g/mol
• Exact Mass: 630.14
• IUPAC Name: 2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)CC([C@@H](C)N1C(=O)c3ccccc3C1=O)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C34H28ClFN2O5S/c1-20-8-6-9-24(16-20)44(41,42)37-19-31(22(3)38-33(39)25-10-4-5-11-26(25)34(38)40)43-30-15-14-23(18-29(30)37)17-21(2)32-27(35)12-7-13-28(32)36/h4-18,22,31H,19H2,1-3H3/b21-17+/t22-,31?/m1/s1
• InChIKey: UCRZPVJADHVDFD-PDGDKKLTSA-N
• XLogP: 6.99
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.13
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione (CID 129293247) is 2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)CC([C@@H](C)N1C(=O)c3ccccc3C1=O)O2)c1c(F)cccc1Cl.

What is the InChIKey of 2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione?

The InChIKey is UCRZPVJADHVDFD-PDGDKKLTSA-N. The full InChI is InChI=1S/C34H28ClFN2O5S/c1-20-8-6-9-24(16-20)44(41,42)37-19-31(22(3)38-33(39)25-10-4-5-11-26(25)34(38)40)43-30-15-14-23(18-29(30)37)17-21(2)32-27(35)12-7-13-28(32)36/h4-18,22,31H,19H2,1-3H3/b21-17+/t22-,31?/m1/s1.

What are the key properties of 2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione?

2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 631.13 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 129293247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).