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

C23H21F2NO3S — CID 53390339

IUPAC4-benzyl-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESO=S(=O)(c1c(F)cccc1F)N1Cc2ccccc2COCC1Cc1ccccc1
InChIInChI=1S/C23H21F2NO3S/c24-21-11-6-12-22(25)23(21)30(27,28)26-14-18-9-4-5-10-19(18)15-29-16-20(26)13-17-7-2-1-3-8-17/h1-12,20H,13-16H2
InChIKeyRAUULPVTKGFIJU-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.30
Rot. Bonds4

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

4-benzyl-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 53390339) has the molecular formula C23H21F2NO3S and a molecular weight of 429.49 g/mol. Its IUPAC name is 4-benzyl-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Name4-benzyl-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID53390339
Molecular FormulaC23H21F2NO3S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Name4-benzyl-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESO=S(=O)(c1c(F)cccc1F)N1Cc2ccccc2COCC1Cc1ccccc1
InChIInChI=1S/C23H21F2NO3S/c24-21-11-6-12-22(25)23(21)30(27,28)26-14-18-9-4-5-10-19(18)15-29-16-20(26)13-17-7-2-1-3-8-17/h1-12,20H,13-16H2
InChIKeyRAUULPVTKGFIJU-UHFFFAOYSA-N
XLogP4.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of 4-benzyl-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 53390339) is 4-benzyl-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for 4-benzyl-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for 4-benzyl-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is O=S(=O)(c1c(F)cccc1F)N1Cc2ccccc2COCC1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is RAUULPVTKGFIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO3S/c24-21-11-6-12-22(25)23(21)30(27,28)26-14-18-9-4-5-10-19(18)15-29-16-20(26)13-17-7-2-1-3-8-17/h1-12,20H,13-16H2.
What are the key properties of 4-benzyl-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
4-benzyl-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine has a molecular weight of 429.49 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 53390339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).