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

C19H21FN4O2S — CID 58157272

IUPAC4-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
SMILESCCc1nn2c3c(c(C)nc2c1S(=O)(=O)c1cccc(F)c1)CN(C)CC3
InChIInChI=1S/C19H21FN4O2S/c1-4-16-18(27(25,26)14-7-5-6-13(20)10-14)19-21-12(2)15-11-23(3)9-8-17(15)24(19)22-16/h5-7,10H,4,8-9,11H2,1-3H3
InChIKeyFSRAFOFFVXBSOR-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.56
Rot. Bonds3

About 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

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 (PubChem CID 58157272) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID58157272
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC Name4-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
SMILESCCc1nn2c3c(c(C)nc2c1S(=O)(=O)c1cccc(F)c1)CN(C)CC3
InChIInChI=1S/C19H21FN4O2S/c1-4-16-18(27(25,26)14-7-5-6-13(20)10-14)19-21-12(2)15-11-23(3)9-8-17(15)24(19)22-16/h5-7,10H,4,8-9,11H2,1-3H3
InChIKeyFSRAFOFFVXBSOR-UHFFFAOYSA-N
XLogP2.56
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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-(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)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-amine;hydrochloride
CID 123208146
3-(3-fluorophenyl)sulfonyl-7-methoxy-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 58357655
4-(benzenesulfonyl)-5-ethyl-11-methyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
CID 58157269
6-[(dimethylamino)methyl]-3-(3-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 70895409
3-(3-fluorophenyl)sulfonyl-N,5-dimethyl-7-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 91409298
6-(aminomethyl)-3-(3-fluorophenyl)sulfonyl-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine;hydrochloride
CID 46189986
8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 45113403
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
[3-(3-fluorophenyl)sulfonyl-5-methyl-2-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]methanol
CID 58357673

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nn2c3c(c(C)nc2c1S(=O)(=O)c1cccc(F)c1)CN(C)CC3.
What is the InChIKey of 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?
The InChIKey is FSRAFOFFVXBSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-4-16-18(27(25,26)14-7-5-6-13(20)10-14)19-21-12(2)15-11-23(3)9-8-17(15)24(19)22-16/h5-7,10H,4,8-9,11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 388.47 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58157272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).