[4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate

C25H22N2O5S — CID 54116200

IUPAC[4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate
SMILESCc1c(C(=O)OOc2ccc(-c3nccn3Cc3ccccc3)cc2)cccc1S(C)(=O)=O
InChIInChI=1S/C25H22N2O5S/c1-18-22(9-6-10-23(18)33(2,29)30)25(28)32-31-21-13-11-20(12-14-21)24-26-15-16-27(24)17-19-7-4-3-5-8-19/h3-16H,17H2,1-2H3
InChIKeyNKNDBZLKZMZNKB-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.46
Rot. Bonds7

About [4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate

[4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate (PubChem CID 54116200) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is [4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate.

Molecular Properties

Compound Name[4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate
PubChem CID54116200
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name[4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate
SMILESCc1c(C(=O)OOc2ccc(-c3nccn3Cc3ccccc3)cc2)cccc1S(C)(=O)=O
InChIInChI=1S/C25H22N2O5S/c1-18-22(9-6-10-23(18)33(2,29)30)25(28)32-31-21-13-11-20(12-14-21)24-26-15-16-27(24)17-19-7-4-3-5-8-19/h3-16H,17H2,1-2H3
InChIKeyNKNDBZLKZMZNKB-UHFFFAOYSA-N
XLogP4.46
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate?
The IUPAC name of [4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate (CID 54116200) is [4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate.
What is the SMILES notation for [4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate?
The canonical SMILES for [4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate is Cc1c(C(=O)OOc2ccc(-c3nccn3Cc3ccccc3)cc2)cccc1S(C)(=O)=O.
What is the InChIKey of [4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate?
The InChIKey is NKNDBZLKZMZNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-18-22(9-6-10-23(18)33(2,29)30)25(28)32-31-21-13-11-20(12-14-21)24-26-15-16-27(24)17-19-7-4-3-5-8-19/h3-16H,17H2,1-2H3.
What are the key properties of [4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate?
[4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate has a molecular weight of 462.53 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate is sourced from PubChem (CID 54116200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).