1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole

C14H11BrClN3O3S — CID 163349921

IUPAC1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole
SMILESCCOc1cc(S(=O)(=O)n2nnc3cc(Cl)ccc32)ccc1Br
InChIInChI=1S/C14H11BrClN3O3S/c1-2-22-14-8-10(4-5-11(14)15)23(20,21)19-13-6-3-9(16)7-12(13)17-18-19/h3-8H,2H2,1H3
InChIKeyUXBNVVBOZQQKSQ-UHFFFAOYSA-N
MW416.68 g/mol
LogP3.48
Rot. Bonds4

About 1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole

1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole (PubChem CID 163349921) has the molecular formula C14H11BrClN3O3S and a molecular weight of 416.68 g/mol. Its IUPAC name is 1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole.

Molecular Properties

Compound Name1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole
PubChem CID163349921
Molecular FormulaC14H11BrClN3O3S
Molecular Weight416.68 g/mol
Exact Mass414.94
IUPAC Name1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole
SMILESCCOc1cc(S(=O)(=O)n2nnc3cc(Cl)ccc32)ccc1Br
InChIInChI=1S/C14H11BrClN3O3S/c1-2-22-14-8-10(4-5-11(14)15)23(20,21)19-13-6-3-9(16)7-12(13)17-18-19/h3-8H,2H2,1H3
InChIKeyUXBNVVBOZQQKSQ-UHFFFAOYSA-N
XLogP3.48
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.68
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-2-ethoxyphenyl)sulfonylbenzotriazole
CID 976825
1-(5-bromo-2-methoxyphenyl)sulfonyl-5-chlorobenzotriazole
CID 139028253
1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole
CID 146095934
4-bromo-3-ethoxybenzenesulfonamide
CID 47000870
5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole
CID 21059120
1-(4-bromo-3-ethoxyphenyl)sulfonyl-4-(3-chloro-2-methylphenyl)piperazine
CID 91670040
(2S,6S)-4-(4-bromo-3-ethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 1243645
1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole
CID 1243533
4-bromo-3-ethoxy-N-ethylbenzenesulfonamide
CID 39845206
1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole
CID 934686
4-bromo-3-ethoxy-N-propylbenzenesulfonamide
CID 6473509
1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole
CID 71671436

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole?
The IUPAC name of 1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole (CID 163349921) is 1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole.
What is the SMILES notation for 1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole?
The canonical SMILES for 1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole is CCOc1cc(S(=O)(=O)n2nnc3cc(Cl)ccc32)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole?
The InChIKey is UXBNVVBOZQQKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3O3S/c1-2-22-14-8-10(4-5-11(14)15)23(20,21)19-13-6-3-9(16)7-12(13)17-18-19/h3-8H,2H2,1H3.
What are the key properties of 1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole?
1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole has a molecular weight of 416.68 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethoxyphenyl)sulfonyl-5-chlorobenzotriazole is sourced from PubChem (CID 163349921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).