5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

C16H16N4O2S — CID 123208074

IUPAC5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCNC3
InChIInChI=1S/C16H16N4O2S/c1-11-15(23(21,22)13-5-3-2-4-6-13)16-18-9-12-7-8-17-10-14(12)20(16)19-11/h2-6,9,17H,7-8,10H2,1H3
InChIKeySDKGWXFLFHGWQW-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.52
Rot. Bonds2

About 5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (PubChem CID 123208074) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.

Molecular Properties

Compound Name5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
PubChem CID123208074
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCNC3
InChIInChI=1S/C16H16N4O2S/c1-11-15(23(21,22)13-5-3-2-4-6-13)16-18-9-12-7-8-17-10-14(12)20(16)19-11/h2-6,9,17H,7-8,10H2,1H3
InChIKeySDKGWXFLFHGWQW-UHFFFAOYSA-N
XLogP1.52
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The IUPAC name of 5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (CID 123208074) is 5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.
What is the SMILES notation for 5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The canonical SMILES for 5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is Cc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCNC3.
What is the InChIKey of 5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The InChIKey is SDKGWXFLFHGWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-11-15(23(21,22)13-5-3-2-4-6-13)16-18-9-12-7-8-17-10-14(12)20(16)19-11/h2-6,9,17H,7-8,10H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene has a molecular weight of 328.40 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is sourced from PubChem (CID 123208074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).