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

C19H22N6O2S — CID 58157282

IUPAC4-(benzenesulfonyl)-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
SMILESO=S(=O)(c1ccccc1)c1c(N2CCNCC2)nn2cc3c(nc12)CCNC3
InChIInChI=1S/C19H22N6O2S/c26-28(27,15-4-2-1-3-5-15)17-18-22-16-6-7-21-12-14(16)13-25(18)23-19(17)24-10-8-20-9-11-24/h1-5,13,20-21H,6-12H2
InChIKeyHWWLCAOOQAFMQW-UHFFFAOYSA-N
MW398.49 g/mol
LogP0.62
Rot. Bonds3

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

4-(benzenesulfonyl)-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene (PubChem CID 58157282) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-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)-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
PubChem CID58157282
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name4-(benzenesulfonyl)-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
SMILESO=S(=O)(c1ccccc1)c1c(N2CCNCC2)nn2cc3c(nc12)CCNC3
InChIInChI=1S/C19H22N6O2S/c26-28(27,15-4-2-1-3-5-15)17-18-22-16-6-7-21-12-14(16)13-25(18)23-19(17)24-10-8-20-9-11-24/h1-5,13,20-21H,6-12H2
InChIKeyHWWLCAOOQAFMQW-UHFFFAOYSA-N
XLogP0.62
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-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)-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene (CID 58157282) is 4-(benzenesulfonyl)-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)-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)-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene is O=S(=O)(c1ccccc1)c1c(N2CCNCC2)nn2cc3c(nc12)CCNC3.
What is the InChIKey of 4-(benzenesulfonyl)-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The InChIKey is HWWLCAOOQAFMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c26-28(27,15-4-2-1-3-5-15)17-18-22-16-6-7-21-12-14(16)13-25(18)23-19(17)24-10-8-20-9-11-24/h1-5,13,20-21H,6-12H2.
What are the key properties of 4-(benzenesulfonyl)-5-piperazin-1-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
4-(benzenesulfonyl)-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 398.49 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-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 58157282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).