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

C15H15N3O2S — CID 711837

IUPAC1-(4-propan-2-ylphenyl)sulfonylbenzotriazole
SMILESCC(C)c1ccc(S(=O)(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C15H15N3O2S/c1-11(2)12-7-9-13(10-8-12)21(19,20)18-15-6-4-3-5-14(15)16-17-18/h3-11H,1-2H3
InChIKeyAYNIEEXADISRNO-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.79
Rot. Bonds3

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

1-(4-propan-2-ylphenyl)sulfonylbenzotriazole (PubChem CID 711837) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)sulfonylbenzotriazole
PubChem CID711837
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name1-(4-propan-2-ylphenyl)sulfonylbenzotriazole
SMILESCC(C)c1ccc(S(=O)(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C15H15N3O2S/c1-11(2)12-7-9-13(10-8-12)21(19,20)18-15-6-4-3-5-14(15)16-17-18/h3-11H,1-2H3
InChIKeyAYNIEEXADISRNO-UHFFFAOYSA-N
XLogP2.79
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(4-propan-2-ylphenyl)sulfonylbenzotriazole (CID 711837) is 1-(4-propan-2-ylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(4-propan-2-ylphenyl)sulfonylbenzotriazole is CC(C)c1ccc(S(=O)(=O)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)sulfonylbenzotriazole?
The InChIKey is AYNIEEXADISRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-11(2)12-7-9-13(10-8-12)21(19,20)18-15-6-4-3-5-14(15)16-17-18/h3-11H,1-2H3.
What are the key properties of 1-(4-propan-2-ylphenyl)sulfonylbenzotriazole?
1-(4-propan-2-ylphenyl)sulfonylbenzotriazole has a molecular weight of 301.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 711837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).