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

C24H23BrN4O4S — CID 1041396

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)ccc1Br
InChIInChI=1S/C24H23BrN4O4S/c1-4-28(5-2)34(31,32)23-15-17(11-12-18(23)25)24(30)33-22-13-10-16(3)14-21(22)29-26-19-8-6-7-9-20(19)27-29/h6-15H,4-5H2,1-3H3
InChIKeyKYJWEHPZMMAZDG-UHFFFAOYSA-N
MW543.44 g/mol
LogP4.74
Rot. Bonds7

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

[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-(diethylsulfamoyl)benzoate (PubChem CID 1041396) has the molecular formula C24H23BrN4O4S and a molecular weight of 543.44 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-(diethylsulfamoyl)benzoate
PubChem CID1041396
Molecular FormulaC24H23BrN4O4S
Molecular Weight543.44 g/mol
Exact Mass542.06
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)ccc1Br
InChIInChI=1S/C24H23BrN4O4S/c1-4-28(5-2)34(31,32)23-15-17(11-12-18(23)25)24(30)33-22-13-10-16(3)14-21(22)29-26-19-8-6-7-9-20(19)27-29/h6-15H,4-5H2,1-3H3
InChIKeyKYJWEHPZMMAZDG-UHFFFAOYSA-N
XLogP4.74
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.44
LogP ≤ 54.74
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] 4-bromo-3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-(diethylsulfamoyl)benzoate (CID 1041396) is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)ccc1Br.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-(diethylsulfamoyl)benzoate?
The InChIKey is KYJWEHPZMMAZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O4S/c1-4-28(5-2)34(31,32)23-15-17(11-12-18(23)25)24(30)33-22-13-10-16(3)14-21(22)29-26-19-8-6-7-9-20(19)27-29/h6-15H,4-5H2,1-3H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-(diethylsulfamoyl)benzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-(diethylsulfamoyl)benzoate has a molecular weight of 543.44 g/mol, XLogP of 4.74, 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] 4-bromo-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 1041396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).