5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole

C14H12ClN3O2S — CID 701633

IUPAC5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole
SMILESCc1ccc(C)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c1
InChIInChI=1S/C14H12ClN3O2S/c1-9-3-4-10(2)14(7-9)21(19,20)18-13-6-5-11(15)8-12(13)16-17-18/h3-8H,1-2H3
InChIKeyCWHIOZSNQIDMIF-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.94
Rot. Bonds2

About 5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole

5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole (PubChem CID 701633) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole
PubChem CID701633
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole
SMILESCc1ccc(C)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c1
InChIInChI=1S/C14H12ClN3O2S/c1-9-3-4-10(2)14(7-9)21(19,20)18-13-6-5-11(15)8-12(13)16-17-18/h3-8H,1-2H3
InChIKeyCWHIOZSNQIDMIF-UHFFFAOYSA-N
XLogP2.94
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole?
The IUPAC name of 5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole (CID 701633) is 5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole is Cc1ccc(C)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c1.
What is the InChIKey of 5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole?
The InChIKey is CWHIOZSNQIDMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-9-3-4-10(2)14(7-9)21(19,20)18-13-6-5-11(15)8-12(13)16-17-18/h3-8H,1-2H3.
What are the key properties of 5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole?
5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole has a molecular weight of 321.79 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,5-dimethylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 701633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).