5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

C16H16N4O2S2 — CID 58149661

IUPAC5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CNCC3
InChIInChI=1S/C16H16N4O2S2/c1-23-16-14(24(21,22)12-5-3-2-4-6-12)15-18-10-11-9-17-8-7-13(11)20(15)19-16/h2-6,10,17H,7-9H2,1H3
InChIKeyHTRMQKBEVZSAJS-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.93
Rot. Bonds3

About 5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (PubChem CID 58149661) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.

Molecular Properties

Compound Name5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
PubChem CID58149661
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC Name5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CNCC3
InChIInChI=1S/C16H16N4O2S2/c1-23-16-14(24(21,22)12-5-3-2-4-6-12)15-18-10-11-9-17-8-7-13(11)20(15)19-16/h2-6,10,17H,7-9H2,1H3
InChIKeyHTRMQKBEVZSAJS-UHFFFAOYSA-N
XLogP1.93
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The IUPAC name of 5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (CID 58149661) is 5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.
What is the SMILES notation for 5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The canonical SMILES for 5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CNCC3.
What is the InChIKey of 5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The InChIKey is HTRMQKBEVZSAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-23-16-14(24(21,22)12-5-3-2-4-6-12)15-18-10-11-9-17-8-7-13(11)20(15)19-16/h2-6,10,17H,7-9H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene has a molecular weight of 360.46 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is sourced from PubChem (CID 58149661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).