5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine

C19H20ClN5O2S — CID 90320826

IUPAC5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
SMILESC=CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1cccc(Cl)c1)CN(C)CC3
InChIInChI=1S/C19H20ClN5O2S/c1-4-21-18-17(28(26,27)14-7-5-6-13(20)10-14)19-22-12(2)15-11-24(3)9-8-16(15)25(19)23-18/h4-7,10H,1,8-9,11H2,2-3H3,(H,21,23)
InChIKeyOQHIKTZJZIORHF-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.07
Rot. Bonds4

About 5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine

5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine (PubChem CID 90320826) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is 5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine.

Molecular Properties

Compound Name5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
PubChem CID90320826
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
SMILESC=CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1cccc(Cl)c1)CN(C)CC3
InChIInChI=1S/C19H20ClN5O2S/c1-4-21-18-17(28(26,27)14-7-5-6-13(20)10-14)19-22-12(2)15-11-24(3)9-8-16(15)25(19)23-18/h4-7,10H,1,8-9,11H2,2-3H3,(H,21,23)
InChIKeyOQHIKTZJZIORHF-UHFFFAOYSA-N
XLogP3.07
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine with MolForge

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Related Compounds

4-ethyl-5-(3-fluorophenyl)sulfonyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 58157272
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
4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride
CID 162313973
6-(aminomethyl)-3-(3-chlorophenyl)sulfonyl-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 46189984
6-(2-aminoethyl)-3-(3-chlorophenyl)sulfonyl-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine;hydrochloride
CID 46189990
(3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
CID 143890076
[3-(3-chlorophenyl)sulfonyl-7-methyl-2-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol
CID 58357855
3-(3-chlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-N,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 58357783
3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 91269355
6-(3-chlorophenyl)sulfonyl-9-methyl-1,2,3,4-tetrahydrocarbazole
CID 158423779
2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine
CID 46190594

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
The IUPAC name of 5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine (CID 90320826) is 5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine.
What is the SMILES notation for 5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
The canonical SMILES for 5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine is C=CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1cccc(Cl)c1)CN(C)CC3.
What is the InChIKey of 5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
The InChIKey is OQHIKTZJZIORHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-4-21-18-17(28(26,27)14-7-5-6-13(20)10-14)19-22-12(2)15-11-24(3)9-8-16(15)25(19)23-18/h4-7,10H,1,8-9,11H2,2-3H3,(H,21,23).
What are the key properties of 5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine has a molecular weight of 417.92 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine is sourced from PubChem (CID 90320826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).