(1S)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethanol

C26H25ClFNO4S — CID 129293239

About (1S)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethanol

(1S)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethanol (PubChem CID 129293239) has the molecular formula C26H25ClFNO4S and a molecular weight of 502.01 g/mol. Its IUPAC name is (1S)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethanol
• PubChem CID: 129293239
• Molecular Formula: C26H25ClFNO4S
• Molecular Weight: 502.01 g/mol
• Exact Mass: 501.12
• IUPAC Name: (1S)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethanol
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)CC([C@H](C)O)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C26H25ClFNO4S/c1-16-6-4-7-20(12-16)34(31,32)29-15-25(18(3)30)33-24-11-10-19(14-23(24)29)13-17(2)26-21(27)8-5-9-22(26)28/h4-14,18,25,30H,15H2,1-3H3/b17-13+/t18-,25?/m0/s1
• InChIKey: XGSRJVSMOSAJME-BJZQEYJJSA-N
• XLogP: 5.69
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.01
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethanol (CID 129293239) is (1S)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethanol.

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

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

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

The InChIKey is XGSRJVSMOSAJME-BJZQEYJJSA-N. The full InChI is InChI=1S/C26H25ClFNO4S/c1-16-6-4-7-20(12-16)34(31,32)29-15-25(18(3)30)33-24-11-10-19(14-23(24)29)13-17(2)26-21(27)8-5-9-22(26)28/h4-14,18,25,30H,15H2,1-3H3/b17-13+/t18-,25?/m0/s1.

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

(1S)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethanol has a molecular weight of 502.01 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethanol is sourced from PubChem (CID 129293239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).