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

C24H24N4O4S — CID 3660829

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)c1
InChIInChI=1S/C24H24N4O4S/c1-4-27(5-2)33(30,31)19-10-8-9-18(16-19)24(29)32-23-14-13-17(3)15-22(23)28-25-20-11-6-7-12-21(20)26-28/h6-16H,4-5H2,1-3H3
InChIKeyGCJJCHGBBSEWEM-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.98
Rot. Bonds7

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

[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(diethylsulfamoyl)benzoate (PubChem CID 3660829) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(diethylsulfamoyl)benzoate
PubChem CID3660829
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)c1
InChIInChI=1S/C24H24N4O4S/c1-4-27(5-2)33(30,31)19-10-8-9-18(16-19)24(29)32-23-14-13-17(3)15-22(23)28-25-20-11-6-7-12-21(20)26-28/h6-16H,4-5H2,1-3H3
InChIKeyGCJJCHGBBSEWEM-UHFFFAOYSA-N
XLogP3.98
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.98
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-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(diethylsulfamoyl)benzoate (CID 3660829) is [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is GCJJCHGBBSEWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-4-27(5-2)33(30,31)19-10-8-9-18(16-19)24(29)32-23-14-13-17(3)15-22(23)28-25-20-11-6-7-12-21(20)26-28/h6-16H,4-5H2,1-3H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(diethylsulfamoyl)benzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 464.55 g/mol, XLogP of 3.98, 7 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-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 3660829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).