4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene

C18H20N4O2S — CID 58157269

IUPAC4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
SMILESCCc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3
InChIInChI=1S/C18H20N4O2S/c1-3-15-17(25(23,24)14-7-5-4-6-8-14)18-19-16-9-10-21(2)11-13(16)12-22(18)20-15/h4-8,12H,3,9-11H2,1-2H3
InChIKeyJXULWBLTXATVCY-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.11
Rot. Bonds3

About 4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene

4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene (PubChem CID 58157269) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
PubChem CID58157269
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
SMILESCCc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3
InChIInChI=1S/C18H20N4O2S/c1-3-15-17(25(23,24)14-7-5-4-6-8-14)18-19-16-9-10-21(2)11-13(16)12-22(18)20-15/h4-8,12H,3,9-11H2,1-2H3
InChIKeyJXULWBLTXATVCY-UHFFFAOYSA-N
XLogP2.11
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
2-ethyl-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 116532966
3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-amine;hydrochloride
CID 123208146
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
N-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 58357791
2-ethyl-3-(4-methoxyphenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine
CID 21254917
3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine
CID 140999306
2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride
CID 123432737
2-ethyl-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 126630251
N-[[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]cyclohexanamine
CID 58357656

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The IUPAC name of 4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene (CID 58157269) is 4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene.
What is the SMILES notation for 4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The canonical SMILES for 4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene is CCc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3.
What is the InChIKey of 4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The InChIKey is JXULWBLTXATVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-3-15-17(25(23,24)14-7-5-4-6-8-14)18-19-16-9-10-21(2)11-13(16)12-22(18)20-15/h4-8,12H,3,9-11H2,1-2H3.
What are the key properties of 4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene has a molecular weight of 356.45 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene is sourced from PubChem (CID 58157269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).