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

C20H24N6O2S — CID 58157273

IUPAC5-(benzenesulfonyl)-11-methyl-4-piperazin-1-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCN1CCc2c(cnc3c(S(=O)(=O)c4ccccc4)c(N4CCNCC4)nn23)C1
InChIInChI=1S/C20H24N6O2S/c1-24-10-7-17-15(14-24)13-22-19-18(29(27,28)16-5-3-2-4-6-16)20(23-26(17)19)25-11-8-21-9-12-25/h2-6,13,21H,7-12,14H2,1H3
InChIKeyCITGOJAOWKPINJ-UHFFFAOYSA-N
MW412.52 g/mol
LogP0.96
Rot. Bonds3

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

5-(benzenesulfonyl)-11-methyl-4-piperazin-1-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (PubChem CID 58157273) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-11-methyl-4-piperazin-1-yl-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-piperazin-1-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
PubChem CID58157273
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name5-(benzenesulfonyl)-11-methyl-4-piperazin-1-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCN1CCc2c(cnc3c(S(=O)(=O)c4ccccc4)c(N4CCNCC4)nn23)C1
InChIInChI=1S/C20H24N6O2S/c1-24-10-7-17-15(14-24)13-22-19-18(29(27,28)16-5-3-2-4-6-16)20(23-26(17)19)25-11-8-21-9-12-25/h2-6,13,21H,7-12,14H2,1H3
InChIKeyCITGOJAOWKPINJ-UHFFFAOYSA-N
XLogP0.96
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-11-methyl-4-piperazin-1-yl-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-piperazin-1-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (CID 58157273) is 5-(benzenesulfonyl)-11-methyl-4-piperazin-1-yl-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-piperazin-1-yl-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-piperazin-1-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is CN1CCc2c(cnc3c(S(=O)(=O)c4ccccc4)c(N4CCNCC4)nn23)C1.
What is the InChIKey of 5-(benzenesulfonyl)-11-methyl-4-piperazin-1-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The InChIKey is CITGOJAOWKPINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-24-10-7-17-15(14-24)13-22-19-18(29(27,28)16-5-3-2-4-6-16)20(23-26(17)19)25-11-8-21-9-12-25/h2-6,13,21H,7-12,14H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-11-methyl-4-piperazin-1-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
5-(benzenesulfonyl)-11-methyl-4-piperazin-1-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene has a molecular weight of 412.52 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-11-methyl-4-piperazin-1-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is sourced from PubChem (CID 58157273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).