1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole

C16H17N3O3S — CID 15943959

IUPAC1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole
SMILESCCOc1cc(C)c(C)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C16H17N3O3S/c1-4-22-15-9-11(2)12(3)10-16(15)23(20,21)19-14-8-6-5-7-13(14)17-18-19/h5-10H,4H2,1-3H3
InChIKeyNNNLOJVREAAMSQ-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.68
Rot. Bonds4

About 1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole

1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole (PubChem CID 15943959) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole
PubChem CID15943959
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole
SMILESCCOc1cc(C)c(C)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C16H17N3O3S/c1-4-22-15-9-11(2)12(3)10-16(15)23(20,21)19-14-8-6-5-7-13(14)17-18-19/h5-10H,4H2,1-3H3
InChIKeyNNNLOJVREAAMSQ-UHFFFAOYSA-N
XLogP2.68
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole (CID 15943959) is 1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole is CCOc1cc(C)c(C)cc1S(=O)(=O)n1nnc2ccccc21.
What is the InChIKey of 1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole?
The InChIKey is NNNLOJVREAAMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-4-22-15-9-11(2)12(3)10-16(15)23(20,21)19-14-8-6-5-7-13(14)17-18-19/h5-10H,4H2,1-3H3.
What are the key properties of 1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole?
1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole has a molecular weight of 331.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-4,5-dimethylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 15943959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).