(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-imidazol-1-ylpropyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

C30H29ClFN3O3S — CID 134450864

About (2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-imidazol-1-ylpropyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-imidazol-1-ylpropyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 134450864) has the molecular formula C30H29ClFN3O3S and a molecular weight of 566.10 g/mol. Its IUPAC name is (2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-imidazol-1-ylpropyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: (2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-imidazol-1-ylpropyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 134450864
• Molecular Formula: C30H29ClFN3O3S
• Molecular Weight: 566.10 g/mol
• Exact Mass: 565.16
• IUPAC Name: (2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-imidazol-1-ylpropyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)C[C@H](CCCn1ccnc1)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C30H29ClFN3O3S/c1-21-6-3-8-25(16-21)39(36,37)35-19-24(7-5-14-34-15-13-33-20-34)38-29-12-11-23(18-28(29)35)17-22(2)30-26(31)9-4-10-27(30)32/h3-4,6,8-13,15-18,20,24H,5,7,14,19H2,1-2H3/b22-17+/t24-/m0/s1
• InChIKey: HDWSHILJRXBCTJ-INOOMSPWSA-N
• XLogP: 6.98
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.10
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
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 (2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-imidazol-1-ylpropyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of (2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-imidazol-1-ylpropyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 134450864) is (2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-imidazol-1-ylpropyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for (2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-imidazol-1-ylpropyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for (2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-imidazol-1-ylpropyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)C[C@H](CCCn1ccnc1)O2)c1c(F)cccc1Cl.

What is the InChIKey of (2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-imidazol-1-ylpropyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is HDWSHILJRXBCTJ-INOOMSPWSA-N. The full InChI is InChI=1S/C30H29ClFN3O3S/c1-21-6-3-8-25(16-21)39(36,37)35-19-24(7-5-14-34-15-13-33-20-34)38-29-12-11-23(18-28(29)35)17-22(2)30-26(31)9-4-10-27(30)32/h3-4,6,8-13,15-18,20,24H,5,7,14,19H2,1-2H3/b22-17+/t24-/m0/s1.

What are the key properties of (2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-imidazol-1-ylpropyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?

(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-imidazol-1-ylpropyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 566.10 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-imidazol-1-ylpropyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 134450864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).