[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate

C22H20N4O4S — CID 1217157

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate
SMILESCc1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H20N4O4S/c1-15-11-12-21(20(13-15)26-23-18-9-4-5-10-19(18)24-26)30-22(27)16-7-6-8-17(14-16)31(28,29)25(2)3/h4-14H,1-3H3
InChIKeyDJEMKOWKVKKOHJ-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.20
Rot. Bonds5

About [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 1217157) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID1217157
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate
SMILESCc1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H20N4O4S/c1-15-11-12-21(20(13-15)26-23-18-9-4-5-10-19(18)24-26)30-22(27)16-7-6-8-17(14-16)31(28,29)25(2)3/h4-14H,1-3H3
InChIKeyDJEMKOWKVKKOHJ-UHFFFAOYSA-N
XLogP3.20
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate (CID 1217157) is [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate is Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is DJEMKOWKVKKOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-15-11-12-21(20(13-15)26-23-18-9-4-5-10-19(18)24-26)30-22(27)16-7-6-8-17(14-16)31(28,29)25(2)3/h4-14H,1-3H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 436.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 1217157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).