5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride

C17H16Cl3NO2S — CID 153293652

IUPAC5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride
SMILESCc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1S(=O)(=O)Cl
InChIInChI=1S/C17H16Cl3NO2S/c1-10-3-4-11(5-17(10)24(20,22)23)14-8-21(2)9-15-13(14)6-12(18)7-16(15)19/h3-7,14H,8-9H2,1-2H3
InChIKeyFFXUYMKVIHMPQF-UHFFFAOYSA-N
MW404.75 g/mol
LogP4.81
Rot. Bonds2

About 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride

5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride (PubChem CID 153293652) has the molecular formula C17H16Cl3NO2S and a molecular weight of 404.75 g/mol. Its IUPAC name is 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride
PubChem CID153293652
Molecular FormulaC17H16Cl3NO2S
Molecular Weight404.75 g/mol
Exact Mass403.00
IUPAC Name5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride
SMILESCc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1S(=O)(=O)Cl
InChIInChI=1S/C17H16Cl3NO2S/c1-10-3-4-11(5-17(10)24(20,22)23)14-8-21(2)9-15-13(14)6-12(18)7-16(15)19/h3-7,14H,8-9H2,1-2H3
InChIKeyFFXUYMKVIHMPQF-UHFFFAOYSA-N
XLogP4.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.75
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride 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-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride
CID 135207528
2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride
CID 89088125
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 172804184
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-propylbenzenesulfonamide
CID 91279747
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane
CID 142248458
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide
CID 138593305
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane
CID 158219395
5-(8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenol
CID 135207424
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid
CID 22386852
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline
CID 68886429
1-[4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanone
CID 144731900
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
CID 10178516

Frequently Asked Questions

What is the IUPAC name of 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride?
The IUPAC name of 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride (CID 153293652) is 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride is Cc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride?
The InChIKey is FFXUYMKVIHMPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO2S/c1-10-3-4-11(5-17(10)24(20,22)23)14-8-21(2)9-15-13(14)6-12(18)7-16(15)19/h3-7,14H,8-9H2,1-2H3.
What are the key properties of 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride?
5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride has a molecular weight of 404.75 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 153293652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).