4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride

C17H18Cl2N4O2S — CID 162313973

IUPAC4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride
SMILESCc1nn2cc3c(nc2c1S(=O)(=O)c1cccc(Cl)c1)CCN(C)C3.Cl
InChIInChI=1S/C17H17ClN4O2S.ClH/c1-11-16(25(23,24)14-5-3-4-13(18)8-14)17-19-15-6-7-21(2)9-12(15)10-22(17)20-11;/h3-5,8,10H,6-7,9H2,1-2H3;1H
InChIKeyKDCMAEURXPASLS-UHFFFAOYSA-N
MW413.33 g/mol
LogP2.93
Rot. Bonds2

About 4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride

4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride (PubChem CID 162313973) has the molecular formula C17H18Cl2N4O2S and a molecular weight of 413.33 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride
PubChem CID162313973
Molecular FormulaC17H18Cl2N4O2S
Molecular Weight413.33 g/mol
Exact Mass412.05
IUPAC Name4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride
SMILESCc1nn2cc3c(nc2c1S(=O)(=O)c1cccc(Cl)c1)CCN(C)C3.Cl
InChIInChI=1S/C17H17ClN4O2S.ClH/c1-11-16(25(23,24)14-5-3-4-13(18)8-14)17-19-15-6-7-21(2)9-12(15)10-22(17)20-11;/h3-5,8,10H,6-7,9H2,1-2H3;1H
InChIKeyKDCMAEURXPASLS-UHFFFAOYSA-N
XLogP2.93
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride 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

4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
CID 58157269
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
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)-N-methyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-amine
CID 46867519
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
6-(2-aminoethyl)-3-(3-chlorophenyl)sulfonyl-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine;hydrochloride
CID 46189990
6-(aminomethyl)-3-(3-chlorophenyl)sulfonyl-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 46189984
3-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 57395160
4-(3-chlorophenyl)sulfonyl-N-methyl-8-(4-methylpiperazin-1-yl)quinolin-3-amine
CID 140652299
3-(3-chlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-N,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 58357783
[3-(3-chlorophenyl)sulfonyl-7-methyl-2-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol
CID 58357855
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride?
The IUPAC name of 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) is 4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride.
What is the SMILES notation for 4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride?
The canonical SMILES for 4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride is Cc1nn2cc3c(nc2c1S(=O)(=O)c1cccc(Cl)c1)CCN(C)C3.Cl.
What is the InChIKey of 4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride?
The InChIKey is KDCMAEURXPASLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S.ClH/c1-11-16(25(23,24)14-5-3-4-13(18)8-14)17-19-15-6-7-21(2)9-12(15)10-22(17)20-11;/h3-5,8,10H,6-7,9H2,1-2H3;1H.
What are the key properties of 4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride?
4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride has a molecular weight of 413.33 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfonyl-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene;hydrochloride is sourced from PubChem (CID 162313973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).