1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole

C15H14ClN3O3S — CID 1243533

IUPAC1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole
SMILESCCOc1cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C15H14ClN3O3S/c1-3-22-14-8-10(2)11(16)9-15(14)23(20,21)19-13-7-5-4-6-12(13)17-18-19/h4-9H,3H2,1-2H3
InChIKeySTBWZESHHPIFLH-UHFFFAOYSA-N
MW351.82 g/mol
LogP3.03
Rot. Bonds4

About 1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole

1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole (PubChem CID 1243533) has the molecular formula C15H14ClN3O3S and a molecular weight of 351.82 g/mol. Its IUPAC name is 1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole
PubChem CID1243533
Molecular FormulaC15H14ClN3O3S
Molecular Weight351.82 g/mol
Exact Mass351.04
IUPAC Name1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole
SMILESCCOc1cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C15H14ClN3O3S/c1-3-22-14-8-10(2)11(16)9-15(14)23(20,21)19-13-7-5-4-6-12(13)17-18-19/h4-9H,3H2,1-2H3
InChIKeySTBWZESHHPIFLH-UHFFFAOYSA-N
XLogP3.03
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole (CID 1243533) is 1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole is CCOc1cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21.
What is the InChIKey of 1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole?
The InChIKey is STBWZESHHPIFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S/c1-3-22-14-8-10(2)11(16)9-15(14)23(20,21)19-13-7-5-4-6-12(13)17-18-19/h4-9H,3H2,1-2H3.
What are the key properties of 1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole?
1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole has a molecular weight of 351.82 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 1243533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).