1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole

C17H19N3O3S — CID 2238887

IUPAC1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole
SMILESCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C(C)C
InChIInChI=1S/C17H19N3O3S/c1-4-23-17-10-9-13(11-14(17)12(2)3)24(21,22)20-16-8-6-5-7-15(16)18-19-20/h5-12H,4H2,1-3H3
InChIKeyOKUFCRAGYZYETD-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.19
Rot. Bonds5

About 1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole

1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole (PubChem CID 2238887) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole
PubChem CID2238887
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole
SMILESCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C(C)C
InChIInChI=1S/C17H19N3O3S/c1-4-23-17-10-9-13(11-14(17)12(2)3)24(21,22)20-16-8-6-5-7-15(16)18-19-20/h5-12H,4H2,1-3H3
InChIKeyOKUFCRAGYZYETD-UHFFFAOYSA-N
XLogP3.19
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Ethoxy-3-methylphenyl)sulfonylbenzotriazole
CID 935119
1-[(2,5-dimethyl-4-propoxyphenyl)sulfonyl]-1H-benzotriazole
CID 2222367
1-(4-Methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole
CID 802795
1-(2-Methoxy-4,5-dimethylphenyl)sulfonylbenzotriazole
CID 2921933
3-[3-(4-tert-butylphenoxy)propoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
CID 24246650
1-(4-Methoxy-3-methylphenyl)sulfonylbenzotriazole
CID 778076
1-(4-Methoxyphenyl)sulfonylbenzotriazole
CID 809743
4-(Benzotriazolylsulfonyl)-2-ethoxy-1-fluorobenzene
CID 935481
1-(4-Methoxynaphthalen-1-yl)sulfonylbenzotriazole
CID 3386887
[(2-Ethoxy-5-methylphenyl)sulfonyl]benzotriazole
CID 934686
1-((5-isopropyl-2-methoxy-4-methylphenyl)sulfonyl)-1H-benzo[d][1,2,3]triazole
CID 738650
1-((2-methoxy-5-methylphenyl)sulfonyl)-1H-benzo[d][1,2,3]triazole
CID 775528

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole (CID 2238887) is 1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole is CCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C(C)C.
What is the InChIKey of 1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole?
The InChIKey is OKUFCRAGYZYETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-4-23-17-10-9-13(11-14(17)12(2)3)24(21,22)20-16-8-6-5-7-15(16)18-19-20/h5-12H,4H2,1-3H3.
What are the key properties of 1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole?
1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole has a molecular weight of 345.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-propan-2-ylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 2238887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).