11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene

C17H19N3O2S — CID 171130614

IUPAC11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene
SMILESO=S(=O)(C=Cc1ccccc1)N1CCn2nc3c(c2C1)CCC3
InChIInChI=1S/C17H19N3O2S/c21-23(22,12-9-14-5-2-1-3-6-14)19-10-11-20-17(13-19)15-7-4-8-16(15)18-20/h1-3,5-6,9,12H,4,7-8,10-11,13H2
InChIKeyQVSLLAHVSUKORY-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.19
Rot. Bonds3

About 11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene

11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene (PubChem CID 171130614) has the molecular formula C17H19N3O2S and a molecular weight of 329.42 g/mol. Its IUPAC name is 11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene.

Molecular Properties

Compound Name11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene
PubChem CID171130614
Molecular FormulaC17H19N3O2S
Molecular Weight329.42 g/mol
Exact Mass329.12
IUPAC Name11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene
SMILESO=S(=O)(C=Cc1ccccc1)N1CCn2nc3c(c2C1)CCC3
InChIInChI=1S/C17H19N3O2S/c21-23(22,12-9-14-5-2-1-3-6-14)19-10-11-20-17(13-19)15-7-4-8-16(15)18-20/h1-3,5-6,9,12H,4,7-8,10-11,13H2
InChIKeyQVSLLAHVSUKORY-UHFFFAOYSA-N
XLogP2.19
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
3-ethyl-7-[(E)-2-phenylethenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128999583
2-cyclopropyl-5-[(E)-2-phenylethenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 121020298
4-[(E)-2-phenylethenyl]sulfonylpiperazin-2-one
CID 2524566
N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 55476481
[5-[(E)-2-phenylethenyl]sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91790425
1-phenyl-4-(2-phenylethenylsulfonyl)piperazine
CID 877215
12-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 6212797
N-ethyl-N-methyl-2-phenyl-6-[(E)-2-phenylethenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 42666263
4-[2-methyl-6-[(E)-2-phenylethenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
CID 42786772
(E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one
CID 121019872
(3-chlorophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 8925154

Frequently Asked Questions

What is the IUPAC name of 11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene?
The IUPAC name of 11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene (CID 171130614) is 11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene.
What is the SMILES notation for 11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene?
The canonical SMILES for 11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene is O=S(=O)(C=Cc1ccccc1)N1CCn2nc3c(c2C1)CCC3.
What is the InChIKey of 11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene?
The InChIKey is QVSLLAHVSUKORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-23(22,12-9-14-5-2-1-3-6-14)19-10-11-20-17(13-19)15-7-4-8-16(15)18-20/h1-3,5-6,9,12H,4,7-8,10-11,13H2.
What are the key properties of 11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene?
11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene has a molecular weight of 329.42 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-phenylethenylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene is sourced from PubChem (CID 171130614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).