1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole

C15H15N3O3S — CID 934686

IUPAC1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole
SMILESCCOc1ccc(C)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C15H15N3O3S/c1-3-21-14-9-8-11(2)10-15(14)22(19,20)18-13-7-5-4-6-12(13)16-17-18/h4-10H,3H2,1-2H3
InChIKeyCLEMMGWOZKXUQW-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.38
Rot. Bonds4

About 1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole

1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole (PubChem CID 934686) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole
PubChem CID934686
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole
SMILESCCOc1ccc(C)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C15H15N3O3S/c1-3-21-14-9-8-11(2)10-15(14)22(19,20)18-13-7-5-4-6-12(13)16-17-18/h4-10H,3H2,1-2H3
InChIKeyCLEMMGWOZKXUQW-UHFFFAOYSA-N
XLogP2.38
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole (CID 934686) is 1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole is CCOc1ccc(C)cc1S(=O)(=O)n1nnc2ccccc21.
What is the InChIKey of 1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole?
The InChIKey is CLEMMGWOZKXUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-3-21-14-9-8-11(2)10-15(14)22(19,20)18-13-7-5-4-6-12(13)16-17-18/h4-10H,3H2,1-2H3.
What are the key properties of 1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole?
1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole has a molecular weight of 317.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 934686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).