3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene

C18H18N2O2S — CID 25072813

IUPAC3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
SMILESCN1CCc2cccc3c2c(cn3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H18N2O2S/c1-19-11-10-14-6-5-9-17-18(14)15(12-19)13-20(17)23(21,22)16-7-3-2-4-8-16/h2-9,13H,10-12H2,1H3
InChIKeyIQCBTUNXAQRCPO-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.87
Rot. Bonds2

About 3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene

3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene (PubChem CID 25072813) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene.

Molecular Properties

Compound Name3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
PubChem CID25072813
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
SMILESCN1CCc2cccc3c2c(cn3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H18N2O2S/c1-19-11-10-14-6-5-9-17-18(14)15(12-19)13-20(17)23(21,22)16-7-3-2-4-8-16/h2-9,13H,10-12H2,1H3
InChIKeyIQCBTUNXAQRCPO-UHFFFAOYSA-N
XLogP2.87
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
The IUPAC name of 3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene (CID 25072813) is 3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene.
What is the SMILES notation for 3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
The canonical SMILES for 3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene is CN1CCc2cccc3c2c(cn3S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
The InChIKey is IQCBTUNXAQRCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-19-11-10-14-6-5-9-17-18(14)15(12-19)13-20(17)23(21,22)16-7-3-2-4-8-16/h2-9,13H,10-12H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene has a molecular weight of 326.42 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene is sourced from PubChem (CID 25072813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).