1-(4-cyclohexylphenyl)sulfonylbenzotriazole

C18H19N3O2S — CID 42588625

IUPAC1-(4-cyclohexylphenyl)sulfonylbenzotriazole
SMILESO=S(=O)(c1ccc(C2CCCCC2)cc1)n1nnc2ccccc21
InChIInChI=1S/C18H19N3O2S/c22-24(23,21-18-9-5-4-8-17(18)19-20-21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2
InChIKeySHTLGNVKLJJWDA-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.72
Rot. Bonds3

About 1-(4-cyclohexylphenyl)sulfonylbenzotriazole

1-(4-cyclohexylphenyl)sulfonylbenzotriazole (PubChem CID 42588625) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)sulfonylbenzotriazole
PubChem CID42588625
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name1-(4-cyclohexylphenyl)sulfonylbenzotriazole
SMILESO=S(=O)(c1ccc(C2CCCCC2)cc1)n1nnc2ccccc21
InChIInChI=1S/C18H19N3O2S/c22-24(23,21-18-9-5-4-8-17(18)19-20-21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2
InChIKeySHTLGNVKLJJWDA-UHFFFAOYSA-N
XLogP3.72
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(4-cyclohexylphenyl)sulfonylbenzotriazole (CID 42588625) is 1-(4-cyclohexylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(4-cyclohexylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(4-cyclohexylphenyl)sulfonylbenzotriazole is O=S(=O)(c1ccc(C2CCCCC2)cc1)n1nnc2ccccc21.
What is the InChIKey of 1-(4-cyclohexylphenyl)sulfonylbenzotriazole?
The InChIKey is SHTLGNVKLJJWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c22-24(23,21-18-9-5-4-8-17(18)19-20-21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2.
What are the key properties of 1-(4-cyclohexylphenyl)sulfonylbenzotriazole?
1-(4-cyclohexylphenyl)sulfonylbenzotriazole has a molecular weight of 341.44 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 42588625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).