4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene

C20H24N6O2S — CID 58157296

IUPAC4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
SMILESCN1CCc2nc3c(S(=O)(=O)c4ccccc4)c(N4CCNCC4)nn3cc2C1
InChIInChI=1S/C20H24N6O2S/c1-24-10-7-17-15(13-24)14-26-19(22-17)18(20(23-26)25-11-8-21-9-12-25)29(27,28)16-5-3-2-4-6-16/h2-6,14,21H,7-13H2,1H3
InChIKeyUBXCXDLXXKCDOQ-UHFFFAOYSA-N
MW412.52 g/mol
LogP0.96
Rot. Bonds3

About 4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene

4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene (PubChem CID 58157296) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene.

Molecular Properties

Compound Name4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
PubChem CID58157296
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
SMILESCN1CCc2nc3c(S(=O)(=O)c4ccccc4)c(N4CCNCC4)nn3cc2C1
InChIInChI=1S/C20H24N6O2S/c1-24-10-7-17-15(13-24)14-26-19(22-17)18(20(23-26)25-11-8-21-9-12-25)29(27,28)16-5-3-2-4-6-16/h2-6,14,21H,7-13H2,1H3
InChIKeyUBXCXDLXXKCDOQ-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 4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The IUPAC name of 4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene (CID 58157296) is 4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene.
What is the SMILES notation for 4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The canonical SMILES for 4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene is CN1CCc2nc3c(S(=O)(=O)c4ccccc4)c(N4CCNCC4)nn3cc2C1.
What is the InChIKey of 4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The InChIKey is UBXCXDLXXKCDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-24-10-7-17-15(13-24)14-26-19(22-17)18(20(23-26)25-11-8-21-9-12-25)29(27,28)16-5-3-2-4-6-16/h2-6,14,21H,7-13H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-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 4-(benzenesulfonyl)-11-methyl-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene is sourced from PubChem (CID 58157296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).