1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole

C13H9BrClN3O3S — CID 139028253

IUPAC1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole
SMILESCOc1ccc(Br)cc1S(=O)(=O)n1nnc2cc(Cl)ccc21
InChIInChI=1S/C13H9BrClN3O3S/c1-21-12-5-2-8(14)6-13(12)22(19,20)18-11-4-3-9(15)7-10(11)16-17-18/h2-7H,1H3
InChIKeyQLHJIUFQJDBJDU-UHFFFAOYSA-N
MW402.66 g/mol
LogP3.09
Rot. Bonds3

About 1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole

1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole (PubChem CID 139028253) has the molecular formula C13H9BrClN3O3S and a molecular weight of 402.66 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole
PubChem CID139028253
Molecular FormulaC13H9BrClN3O3S
Molecular Weight402.66 g/mol
Exact Mass400.92
IUPAC Name1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole
SMILESCOc1ccc(Br)cc1S(=O)(=O)n1nnc2cc(Cl)ccc21
InChIInChI=1S/C13H9BrClN3O3S/c1-21-12-5-2-8(14)6-13(12)22(19,20)18-11-4-3-9(15)7-10(11)16-17-18/h2-7H,1H3
InChIKeyQLHJIUFQJDBJDU-UHFFFAOYSA-N
XLogP3.09
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.66
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole
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1-(5-chloro-2-ethoxyphenyl)sulfonylbenzotriazole
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CID 3291316
5-bromo-N-[4-chloro-2-(hydroxymethyl)phenyl]-2-methoxybenzenesulfonamide
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1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
1-(5-bromo-2-methoxyphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922390
5-bromo-2-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 3859301
methyl 5-chloro-2-methoxybenzenesulfonate
CID 89056294
1-(5-bromo-2-methoxyphenyl)sulfonyl-2-phenylimidazole
CID 4048187

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole (CID 139028253) is 1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole is COc1ccc(Br)cc1S(=O)(=O)n1nnc2cc(Cl)ccc21.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole?
The InChIKey is QLHJIUFQJDBJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3O3S/c1-21-12-5-2-8(14)6-13(12)22(19,20)18-11-4-3-9(15)7-10(11)16-17-18/h2-7H,1H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole?
1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole has a molecular weight of 402.66 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole is sourced from PubChem (CID 139028253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).