5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride

C17H19ClN4O2S2 — CID 66933476

IUPAC5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride
SMILESCSc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CCNC3.Cl
InChIInChI=1S/C17H18N4O2S2.ClH/c1-11-13-8-9-18-10-14(13)21-16(19-11)15(17(20-21)24-2)25(22,23)12-6-4-3-5-7-12;/h3-7,18H,8-10H2,1-2H3;1H
InChIKeyKIWFBDWJNBJZFO-UHFFFAOYSA-N
MW410.95 g/mol
LogP2.66
Rot. Bonds3

About 5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride

5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride (PubChem CID 66933476) has the molecular formula C17H19ClN4O2S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride.

Molecular Properties

Compound Name5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride
PubChem CID66933476
Molecular FormulaC17H19ClN4O2S2
Molecular Weight410.95 g/mol
Exact Mass410.06
IUPAC Name5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride
SMILESCSc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CCNC3.Cl
InChIInChI=1S/C17H18N4O2S2.ClH/c1-11-13-8-9-18-10-14(13)21-16(19-11)15(17(20-21)24-2)25(22,23)12-6-4-3-5-7-12;/h3-7,18H,8-10H2,1-2H3;1H
InChIKeyKIWFBDWJNBJZFO-UHFFFAOYSA-N
XLogP2.66
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride with MolForge

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Related Compounds

5-(benzenesulfonyl)-8,11-dimethyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 58149666
5-(benzenesulfonyl)-8,11-dimethyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(benzenesulfonyl)-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(3-chlorophenyl)sulfonyl-8-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(3-chlorophenyl)sulfonyl-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(3-chlorophenyl)sulfonyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 159504580
3-(benzenesulfonyl)-5,6-dimethyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21254983
5-(benzenesulfonyl)-4-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 123208074
3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine
CID 21255054
3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 21255003
[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]methanol
CID 53316984
3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 58357701
methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 58357646
ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 21255058
2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine
CID 46189930
3-(benzenesulfonyl)-5-[2-(dimethylamino)ethyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine
CID 142636786

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride?
The IUPAC name of 5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride (CID 66933476) is 5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride.
What is the SMILES notation for 5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride?
The canonical SMILES for 5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride is CSc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CCNC3.Cl.
What is the InChIKey of 5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride?
The InChIKey is KIWFBDWJNBJZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2.ClH/c1-11-13-8-9-18-10-14(13)21-16(19-11)15(17(20-21)24-2)25(22,23)12-6-4-3-5-7-12;/h3-7,18H,8-10H2,1-2H3;1H.
What are the key properties of 5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride?
5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride has a molecular weight of 410.95 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride is sourced from PubChem (CID 66933476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).