10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C20H23N5O2S — CID 46867654

IUPAC10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2c(S(=O)(=O)c3ccccc3)c(N3CCNCC3)nn2c2c1CCC2
InChIInChI=1S/C20H23N5O2S/c1-14-16-8-5-9-17(16)25-19(22-14)18(20(23-25)24-12-10-21-11-13-24)28(26,27)15-6-3-2-4-7-15/h2-4,6-7,21H,5,8-13H2,1H3
InChIKeyXOUNKJKURXCIHP-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.77
Rot. Bonds3

About 10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 46867654) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID46867654
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2c(S(=O)(=O)c3ccccc3)c(N3CCNCC3)nn2c2c1CCC2
InChIInChI=1S/C20H23N5O2S/c1-14-16-8-5-9-17(16)25-19(22-14)18(20(23-25)24-12-10-21-11-13-24)28(26,27)15-6-3-2-4-7-15/h2-4,6-7,21H,5,8-13H2,1H3
InChIKeyXOUNKJKURXCIHP-UHFFFAOYSA-N
XLogP1.77
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 46867654) is 10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is Cc1nc2c(S(=O)(=O)c3ccccc3)c(N3CCNCC3)nn2c2c1CCC2.
What is the InChIKey of 10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is XOUNKJKURXCIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14-16-8-5-9-17(16)25-19(22-14)18(20(23-25)24-12-10-21-11-13-24)28(26,27)15-6-3-2-4-7-15/h2-4,6-7,21H,5,8-13H2,1H3.
What are the key properties of 10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 397.50 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 46867654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).