8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

C17H16ClN3O2S — CID 167291023

IUPAC8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESCS(=O)(=O)N1CCn2c(c(-c3ccc(Cl)cc3)c3ncccc32)C1
InChIInChI=1S/C17H16ClN3O2S/c1-24(22,23)20-9-10-21-14-3-2-8-19-17(14)16(15(21)11-20)12-4-6-13(18)7-5-12/h2-8H,9-11H2,1H3
InChIKeyXNNVKQHYUXPDON-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.13
Rot. Bonds2

About 8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (PubChem CID 167291023) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.

Molecular Properties

Compound Name8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
PubChem CID167291023
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESCS(=O)(=O)N1CCn2c(c(-c3ccc(Cl)cc3)c3ncccc32)C1
InChIInChI=1S/C17H16ClN3O2S/c1-24(22,23)20-9-10-21-14-3-2-8-19-17(14)16(15(21)11-20)12-4-6-13(18)7-5-12/h2-8H,9-11H2,1H3
InChIKeyXNNVKQHYUXPDON-UHFFFAOYSA-N
XLogP3.13
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The IUPAC name of 8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (CID 167291023) is 8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.
What is the SMILES notation for 8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The canonical SMILES for 8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is CS(=O)(=O)N1CCn2c(c(-c3ccc(Cl)cc3)c3ncccc32)C1.
What is the InChIKey of 8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The InChIKey is XNNVKQHYUXPDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-24(22,23)20-9-10-21-14-3-2-8-19-17(14)16(15(21)11-20)12-4-6-13(18)7-5-12/h2-8H,9-11H2,1H3.
What are the key properties of 8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene has a molecular weight of 361.85 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-11-methylsulfonyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is sourced from PubChem (CID 167291023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).