1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone

C12H13BrClNO3S — CID 136531828

IUPAC1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1CCc2c(Br)ccc(Cl)c2C1
InChIInChI=1S/C12H13BrClNO3S/c1-19(17,18)7-12(16)15-5-4-8-9(6-15)11(14)3-2-10(8)13/h2-3H,4-7H2,1H3
InChIKeyHDFSBDGHOXAFQR-UHFFFAOYSA-N
MW366.66 g/mol
LogP2.03
Rot. Bonds2

About 1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone

1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone (PubChem CID 136531828) has the molecular formula C12H13BrClNO3S and a molecular weight of 366.66 g/mol. Its IUPAC name is 1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone
PubChem CID136531828
Molecular FormulaC12H13BrClNO3S
Molecular Weight366.66 g/mol
Exact Mass364.95
IUPAC Name1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1CCc2c(Br)ccc(Cl)c2C1
InChIInChI=1S/C12H13BrClNO3S/c1-19(17,18)7-12(16)15-5-4-8-9(6-15)11(14)3-2-10(8)13/h2-3H,4-7H2,1H3
InChIKeyHDFSBDGHOXAFQR-UHFFFAOYSA-N
XLogP2.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.66
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126597437
1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 69451748
1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone
CID 136545935
1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 167916696
1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone
CID 75504807
8-bromo-5-fluoro-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128663492
5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline
CID 133476149
1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone
CID 80661760
7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid
CID 15096033
2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166415824
3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119768733
3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119764976

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone?
The IUPAC name of 1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone (CID 136531828) is 1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone.
What is the SMILES notation for 1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone?
The canonical SMILES for 1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1CCc2c(Br)ccc(Cl)c2C1.
What is the InChIKey of 1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone?
The InChIKey is HDFSBDGHOXAFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3S/c1-19(17,18)7-12(16)15-5-4-8-9(6-15)11(14)3-2-10(8)13/h2-3H,4-7H2,1H3.
What are the key properties of 1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone?
1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone has a molecular weight of 366.66 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone is sourced from PubChem (CID 136531828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).