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

C24H25NO4S — CID 67418549

IUPAC4-benzyl-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCOc1ccccc1S(=O)(=O)N1Cc2ccccc2COCC1Cc1ccccc1
InChIInChI=1S/C24H25NO4S/c1-28-23-13-7-8-14-24(23)30(26,27)25-16-20-11-5-6-12-21(20)17-29-18-22(25)15-19-9-3-2-4-10-19/h2-14,22H,15-18H2,1H3
InChIKeyPAZMEIINGJELHI-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.03
Rot. Bonds5

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

4-benzyl-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 67418549) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is 4-benzyl-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Name4-benzyl-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID67418549
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name4-benzyl-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCOc1ccccc1S(=O)(=O)N1Cc2ccccc2COCC1Cc1ccccc1
InChIInChI=1S/C24H25NO4S/c1-28-23-13-7-8-14-24(23)30(26,27)25-16-20-11-5-6-12-21(20)17-29-18-22(25)15-19-9-3-2-4-10-19/h2-14,22H,15-18H2,1H3
InChIKeyPAZMEIINGJELHI-UHFFFAOYSA-N
XLogP4.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of 4-benzyl-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 67418549) is 4-benzyl-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for 4-benzyl-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for 4-benzyl-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is COc1ccccc1S(=O)(=O)N1Cc2ccccc2COCC1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is PAZMEIINGJELHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-28-23-13-7-8-14-24(23)30(26,27)25-16-20-11-5-6-12-21(20)17-29-18-22(25)15-19-9-3-2-4-10-19/h2-14,22H,15-18H2,1H3.
What are the key properties of 4-benzyl-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
4-benzyl-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine has a molecular weight of 423.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 67418549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).