3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole

C17H15N3O2S — CID 102522013

IUPAC3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole
SMILESCc1ccc(S(=O)(=O)n2nnc3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C17H15N3O2S/c1-12-6-9-14(10-7-12)23(21,22)20-16-11-8-13-4-2-3-5-15(13)17(16)18-19-20/h2-7,9-10H,8,11H2,1H3
InChIKeyRKXSRGFLQFTRHS-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.59
Rot. Bonds2

About 3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole

3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole (PubChem CID 102522013) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole
PubChem CID102522013
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole
SMILESCc1ccc(S(=O)(=O)n2nnc3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C17H15N3O2S/c1-12-6-9-14(10-7-12)23(21,22)20-16-11-8-13-4-2-3-5-15(13)17(16)18-19-20/h2-7,9-10H,8,11H2,1H3
InChIKeyRKXSRGFLQFTRHS-UHFFFAOYSA-N
XLogP2.59
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole (CID 102522013) is 3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole is Cc1ccc(S(=O)(=O)n2nnc3c2CCc2ccccc2-3)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole?
The InChIKey is RKXSRGFLQFTRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-12-6-9-14(10-7-12)23(21,22)20-16-11-8-13-4-2-3-5-15(13)17(16)18-19-20/h2-7,9-10H,8,11H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole?
3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole has a molecular weight of 325.39 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-4,5-dihydrobenzo[e]benzotriazole is sourced from PubChem (CID 102522013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).