4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

C24H24FNO4S — CID 71277401

IUPAC4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCOc1ccccc1S(=O)(=O)N1Cc2ccccc2COCC1Cc1ccc(F)cc1
InChIInChI=1S/C24H24FNO4S/c1-29-23-8-4-5-9-24(23)31(27,28)26-15-19-6-2-3-7-20(19)16-30-17-22(26)14-18-10-12-21(25)13-11-18/h2-13,22H,14-17H2,1H3
InChIKeyPZTIJYTWXUIGBY-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.17
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 71277401) has the molecular formula C24H24FNO4S and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID71277401
Molecular FormulaC24H24FNO4S
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC Name4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCOc1ccccc1S(=O)(=O)N1Cc2ccccc2COCC1Cc1ccc(F)cc1
InChIInChI=1S/C24H24FNO4S/c1-29-23-8-4-5-9-24(23)31(27,28)26-15-19-6-2-3-7-20(19)16-30-17-22(26)14-18-10-12-21(25)13-11-18/h2-13,22H,14-17H2,1H3
InChIKeyPZTIJYTWXUIGBY-UHFFFAOYSA-N
XLogP4.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 71277401) is 4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is COc1ccccc1S(=O)(=O)N1Cc2ccccc2COCC1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is PZTIJYTWXUIGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4S/c1-29-23-8-4-5-9-24(23)31(27,28)26-15-19-6-2-3-7-20(19)16-30-17-22(26)14-18-10-12-21(25)13-11-18/h2-13,22H,14-17H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine has a molecular weight of 441.52 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 71277401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).