5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

C16H12N4O2S — CID 162652459

IUPAC5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCS(=O)(=O)c1ccc(-c2cnc3c4cccnc4nn3c2)cc1
InChIInChI=1S/C16H12N4O2S/c1-23(21,22)13-6-4-11(5-7-13)12-9-18-16-14-3-2-8-17-15(14)19-20(16)10-12/h2-10H,1H3
InChIKeyRWKMMCBPUKNIGN-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.35
Rot. Bonds2

About 5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 162652459) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID162652459
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCS(=O)(=O)c1ccc(-c2cnc3c4cccnc4nn3c2)cc1
InChIInChI=1S/C16H12N4O2S/c1-23(21,22)13-6-4-11(5-7-13)12-9-18-16-14-3-2-8-17-15(14)19-20(16)10-12/h2-10H,1H3
InChIKeyRWKMMCBPUKNIGN-UHFFFAOYSA-N
XLogP2.35
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (CID 162652459) is 5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is CS(=O)(=O)c1ccc(-c2cnc3c4cccnc4nn3c2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is RWKMMCBPUKNIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c1-23(21,22)13-6-4-11(5-7-13)12-9-18-16-14-3-2-8-17-15(14)19-20(16)10-12/h2-10H,1H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 324.37 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 162652459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).