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

C17H18N4O2S2 — CID 58149665

IUPAC5-(benzenesulfonyl)-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3
InChIInChI=1S/C17H18N4O2S2/c1-20-9-8-14-12(11-20)10-18-16-15(17(24-2)19-21(14)16)25(22,23)13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3
InChIKeySLKVTBZWWJECHL-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.27
Rot. Bonds3

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

5-(benzenesulfonyl)-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (PubChem CID 58149665) has the molecular formula C17H18N4O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.

Molecular Properties

Compound Name5-(benzenesulfonyl)-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
PubChem CID58149665
Molecular FormulaC17H18N4O2S2
Molecular Weight374.49 g/mol
Exact Mass374.09
IUPAC Name5-(benzenesulfonyl)-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3
InChIInChI=1S/C17H18N4O2S2/c1-20-9-8-14-12(11-20)10-18-16-15(17(24-2)19-21(14)16)25(22,23)13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3
InChIKeySLKVTBZWWJECHL-UHFFFAOYSA-N
XLogP2.27
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-11-methyl-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)-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (CID 58149665) is 5-(benzenesulfonyl)-11-methyl-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)-11-methyl-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)-11-methyl-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)CN(C)CC3.
What is the InChIKey of 5-(benzenesulfonyl)-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The InChIKey is SLKVTBZWWJECHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2/c1-20-9-8-14-12(11-20)10-18-16-15(17(24-2)19-21(14)16)25(22,23)13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
5-(benzenesulfonyl)-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene has a molecular weight of 374.49 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is sourced from PubChem (CID 58149665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).