1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole

C15H14BrN3O3S — CID 146095934

IUPAC1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole
SMILESCCOc1ccc(Br)cc1S(=O)(=O)n1nnc2cc(C)ccc21
InChIInChI=1S/C15H14BrN3O3S/c1-3-22-14-7-5-11(16)9-15(14)23(20,21)19-13-6-4-10(2)8-12(13)17-18-19/h4-9H,3H2,1-2H3
InChIKeyVLUWWFMYDSTLDL-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.14
Rot. Bonds4

About 1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole

1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole (PubChem CID 146095934) has the molecular formula C15H14BrN3O3S and a molecular weight of 396.27 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole
PubChem CID146095934
Molecular FormulaC15H14BrN3O3S
Molecular Weight396.27 g/mol
Exact Mass394.99
IUPAC Name1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole
SMILESCCOc1ccc(Br)cc1S(=O)(=O)n1nnc2cc(C)ccc21
InChIInChI=1S/C15H14BrN3O3S/c1-3-22-14-7-5-11(16)9-15(14)23(20,21)19-13-6-4-10(2)8-12(13)17-18-19/h4-9H,3H2,1-2H3
InChIKeyVLUWWFMYDSTLDL-UHFFFAOYSA-N
XLogP3.14
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole (CID 146095934) is 1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole is CCOc1ccc(Br)cc1S(=O)(=O)n1nnc2cc(C)ccc21.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole?
The InChIKey is VLUWWFMYDSTLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O3S/c1-3-22-14-7-5-11(16)9-15(14)23(20,21)19-13-6-4-10(2)8-12(13)17-18-19/h4-9H,3H2,1-2H3.
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole?
1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole has a molecular weight of 396.27 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-5-methylbenzotriazole is sourced from PubChem (CID 146095934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).