[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-(diethylsulfamoyl)benzoate

C24H23ClN4O4S — CID 993928

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)c1
InChIInChI=1S/C24H23ClN4O4S/c1-4-28(5-2)34(31,32)17-11-12-19(25)18(15-17)24(30)33-23-13-10-16(3)14-22(23)29-26-20-8-6-7-9-21(20)27-29/h6-15H,4-5H2,1-3H3
InChIKeyLQMFPLMUVJYUSB-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.63
Rot. Bonds7

About [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-(diethylsulfamoyl)benzoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-(diethylsulfamoyl)benzoate (PubChem CID 993928) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-(diethylsulfamoyl)benzoate
PubChem CID993928
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)c1
InChIInChI=1S/C24H23ClN4O4S/c1-4-28(5-2)34(31,32)17-11-12-19(25)18(15-17)24(30)33-23-13-10-16(3)14-22(23)29-26-20-8-6-7-9-21(20)27-29/h6-15H,4-5H2,1-3H3
InChIKeyLQMFPLMUVJYUSB-UHFFFAOYSA-N
XLogP4.63
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 3-[(dimethylamino)sulfonyl]benzoate
CID 1217157
3-(Pyrrolidine-1-sulfonyl)-benzoic acid 2-benzotriazol-2-yl-4-methyl-phenyl ester
CID 1107147
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 4-[(dimethylamino)sulfonyl]benzoate
CID 1262701
2-(2H-1,2,3-Benzotriazol-2-yl)-4-methylphenyl 2-chlorobenzoate
CID 587341
2-(2-Hydrobenzotriazol-2-yl)-4-methylphenyl 3-(morpholin-4-ylsulfonyl)benzoate
CID 3112602
2-(2H-benzotriazol-2-yl)-4-methylphenyl 3-[(4-methylpiperidin-1-yl)sulfonyl]benzoate
CID 1036870
2-(2H-benzotriazol-2-yl)-4-methylphenyl 3-(azepan-1-ylsulfonyl)benzoate
CID 1107148
2-(2H-1,2,3-Benzotriazol-2-YL)-4-methylphenyl 2,4-dichloro-5-(morpholine-4-sulfonyl)benzoate
CID 1510755
2-(2H-benzotriazol-2-yl)-4-methylphenyl 2,4-dichlorobenzoate
CID 1097529
[2-(Benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate
CID 1040699
2-(2H-benzotriazol-2-yl)-4-methylphenyl 4-methoxy-3-(morpholin-4-ylsulfonyl)benzoate
CID 1040987
[2-(Benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-(diethylsulfamoyl)benzoate
CID 1041396

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-(diethylsulfamoyl)benzoate (CID 993928) is [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The InChIKey is LQMFPLMUVJYUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-4-28(5-2)34(31,32)17-11-12-19(25)18(15-17)24(30)33-23-13-10-16(3)14-22(23)29-26-20-8-6-7-9-21(20)27-29/h6-15H,4-5H2,1-3H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-(diethylsulfamoyl)benzoate has a molecular weight of 498.99 g/mol, XLogP of 4.63, 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] 2-chloro-5-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 993928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).