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

C17H17FN4O2S2 — CID 58149672

IUPAC5-(4-fluorophenyl)sulfonyl-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)c1ccc(F)cc1)CN(C)CC3
InChIInChI=1S/C17H17FN4O2S2/c1-21-8-7-14-11(10-21)9-19-16-15(17(25-2)20-22(14)16)26(23,24)13-5-3-12(18)4-6-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyPBXPMWAJYADUNN-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.41
Rot. Bonds3

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

5-(4-fluorophenyl)sulfonyl-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (PubChem CID 58149672) has the molecular formula C17H17FN4O2S2 and a molecular weight of 392.48 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-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-(4-fluorophenyl)sulfonyl-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
PubChem CID58149672
Molecular FormulaC17H17FN4O2S2
Molecular Weight392.48 g/mol
Exact Mass392.08
IUPAC Name5-(4-fluorophenyl)sulfonyl-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)c1ccc(F)cc1)CN(C)CC3
InChIInChI=1S/C17H17FN4O2S2/c1-21-8-7-14-11(10-21)9-19-16-15(17(25-2)20-22(14)16)26(23,24)13-5-3-12(18)4-6-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyPBXPMWAJYADUNN-UHFFFAOYSA-N
XLogP2.41
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(4-fluorophenyl)sulfonyl-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfonyl-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-(4-fluorophenyl)sulfonyl-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (CID 58149672) is 5-(4-fluorophenyl)sulfonyl-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-(4-fluorophenyl)sulfonyl-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-(4-fluorophenyl)sulfonyl-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)c1ccc(F)cc1)CN(C)CC3.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The InChIKey is PBXPMWAJYADUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S2/c1-21-8-7-14-11(10-21)9-19-16-15(17(25-2)20-22(14)16)26(23,24)13-5-3-12(18)4-6-13/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)sulfonyl-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
5-(4-fluorophenyl)sulfonyl-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 392.48 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfonyl-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 58149672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).