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

C21H22N4O2S2 — CID 6212797

IUPAC12-[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
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C21H22N4O2S2/c26-29(27,14-9-16-5-2-1-3-6-16)25-12-10-24(11-13-25)20-19-17-7-4-8-18(17)28-21(19)23-15-22-20/h1-3,5-6,9,14-15H,4,7-8,10-13H2/b14-9+
InChIKeyROIGNLWVKGICBB-NTEUORMPSA-N
MW426.57 g/mol
LogP3.30
Rot. Bonds4

About 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

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 (PubChem CID 6212797) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID6212797
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name12-[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
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C21H22N4O2S2/c26-29(27,14-9-16-5-2-1-3-6-16)25-12-10-24(11-13-25)20-19-17-7-4-8-18(17)28-21(19)23-15-22-20/h1-3,5-6,9,14-15H,4,7-8,10-13H2/b14-9+
InChIKeyROIGNLWVKGICBB-NTEUORMPSA-N
XLogP3.30
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

5,6-dimethyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 2686001
N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide
CID 17422043
3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 2561714
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1323640
12-(4-benzylpiperazin-4-ium-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 5193684
[(1R,2R)-2-methylcyclopropyl]-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone
CID 97218103
4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2254141
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2107172
3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 7194425

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(/C=C/c1ccccc1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1.
What is the InChIKey of 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?
The InChIKey is ROIGNLWVKGICBB-NTEUORMPSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c26-29(27,14-9-16-5-2-1-3-6-16)25-12-10-24(11-13-25)20-19-17-7-4-8-18(17)28-21(19)23-15-22-20/h1-3,5-6,9,14-15H,4,7-8,10-13H2/b14-9+.
What are the key properties of 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?
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 has a molecular weight of 426.57 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6212797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).