4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

C23H22FNO3S — CID 53390246

IUPAC4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESO=S(=O)(c1ccccc1F)N1Cc2ccccc2COCC1Cc1ccccc1
InChIInChI=1S/C23H22FNO3S/c24-22-12-6-7-13-23(22)29(26,27)25-15-19-10-4-5-11-20(19)16-28-17-21(25)14-18-8-2-1-3-9-18/h1-13,21H,14-17H2
InChIKeyZQHQRQYRELKZQX-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.16
Rot. Bonds4

About 4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 53390246) has the molecular formula C23H22FNO3S and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Name4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID53390246
Molecular FormulaC23H22FNO3S
Molecular Weight411.50 g/mol
Exact Mass411.13
IUPAC Name4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESO=S(=O)(c1ccccc1F)N1Cc2ccccc2COCC1Cc1ccccc1
InChIInChI=1S/C23H22FNO3S/c24-22-12-6-7-13-23(22)29(26,27)25-15-19-10-4-5-11-20(19)16-28-17-21(25)14-18-8-2-1-3-9-18/h1-13,21H,14-17H2
InChIKeyZQHQRQYRELKZQX-UHFFFAOYSA-N
XLogP4.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of 4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 53390246) is 4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for 4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for 4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is O=S(=O)(c1ccccc1F)N1Cc2ccccc2COCC1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is ZQHQRQYRELKZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3S/c24-22-12-6-7-13-23(22)29(26,27)25-15-19-10-4-5-11-20(19)16-28-17-21(25)14-18-8-2-1-3-9-18/h1-13,21H,14-17H2.
What are the key properties of 4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine has a molecular weight of 411.50 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 53390246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).