3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline

C19H17BrN2O2S — CID 20579104

IUPAC3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline
SMILESCc1cc2c(cc1C)-c1c(Br)nc(S(=O)(=O)c3ccccc3)n1CC2
InChIInChI=1S/C19H17BrN2O2S/c1-12-10-14-8-9-22-17(16(14)11-13(12)2)18(20)21-19(22)25(23,24)15-6-4-3-5-7-15/h3-7,10-11H,8-9H2,1-2H3
InChIKeyDDAUOBQUVJQGMI-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.32
Rot. Bonds2

About 3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline

3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline (PubChem CID 20579104) has the molecular formula C19H17BrN2O2S and a molecular weight of 417.33 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline
PubChem CID20579104
Molecular FormulaC19H17BrN2O2S
Molecular Weight417.33 g/mol
Exact Mass416.02
IUPAC Name3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline
SMILESCc1cc2c(cc1C)-c1c(Br)nc(S(=O)(=O)c3ccccc3)n1CC2
InChIInChI=1S/C19H17BrN2O2S/c1-12-10-14-8-9-22-17(16(14)11-13(12)2)18(20)21-19(22)25(23,24)15-6-4-3-5-7-15/h3-7,10-11H,8-9H2,1-2H3
InChIKeyDDAUOBQUVJQGMI-UHFFFAOYSA-N
XLogP4.32
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline with MolForge

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Related Compounds

1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide
CID 142028906
2-bromo-5,6-dihydroisoquinolino[1,2-b]quinazolin-8-one
CID 51360864
2-(benzenesulfonyl)-3-methylquinoxaline
CID 1202768
6,7-dimethyl-1-phenyl-3,4-dihydroisoquinoline
CID 156695134
2-(benzenesulfonyl)-4-iodo-1-methylimidazole
CID 102387991
ethyl 8,9-dimethoxy-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 66925895
2,3-bis(benzenesulfonyl)quinoxaline
CID 6612515
8,9-dimethoxy-3-phenyl-1-propyl-5,6-dihydroimidazo[5,1-a]isoquinoline
CID 139593043
1-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 141403181
1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
2-(benzenesulfonyl)-1-hydroxy-5-methylimidazol-4-ol
CID 150917598
1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane
CID 158662215

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline?
The IUPAC name of 3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline (CID 20579104) is 3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline.
What is the SMILES notation for 3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline?
The canonical SMILES for 3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline is Cc1cc2c(cc1C)-c1c(Br)nc(S(=O)(=O)c3ccccc3)n1CC2.
What is the InChIKey of 3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline?
The InChIKey is DDAUOBQUVJQGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2S/c1-12-10-14-8-9-22-17(16(14)11-13(12)2)18(20)21-19(22)25(23,24)15-6-4-3-5-7-15/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline?
3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline has a molecular weight of 417.33 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline is sourced from PubChem (CID 20579104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).