4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride

C16H15Cl4NO2S — CID 135207528

IUPAC4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)Cl)cc2)C1.Cl
InChIInChI=1S/C16H14Cl3NO2S.ClH/c1-20-8-14(10-2-4-12(5-3-10)23(19,21)22)13-6-11(17)7-16(18)15(13)9-20;/h2-7,14H,8-9H2,1H3;1H/t14-;/m0./s1
InChIKeyIVIJTBZQAPZUDD-UQKRIMTDSA-N
MW427.18 g/mol
LogP4.92
Rot. Bonds2

About 4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride

4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride (PubChem CID 135207528) has the molecular formula C16H15Cl4NO2S and a molecular weight of 427.18 g/mol. Its IUPAC name is 4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride.

Molecular Properties

Compound Name4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride
PubChem CID135207528
Molecular FormulaC16H15Cl4NO2S
Molecular Weight427.18 g/mol
Exact Mass424.96
IUPAC Name4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)Cl)cc2)C1.Cl
InChIInChI=1S/C16H14Cl3NO2S.ClH/c1-20-8-14(10-2-4-12(5-3-10)23(19,21)22)13-6-11(17)7-16(18)15(13)9-20;/h2-7,14H,8-9H2,1H3;1H/t14-;/m0./s1
InChIKeyIVIJTBZQAPZUDD-UQKRIMTDSA-N
XLogP4.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.18
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride with MolForge

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Related Compounds

4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride
CID 160685885
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide
CID 138593305
5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride
CID 153293652
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-(dimethylaminosulfamoyl)aniline
CID 68886429
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane
CID 158219395
2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride
CID 89088125
3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid
CID 89051623
methyl 3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 67460026
4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide
CID 70912751

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride?
The IUPAC name of 4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride (CID 135207528) is 4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride.
What is the SMILES notation for 4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride?
The canonical SMILES for 4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)Cl)cc2)C1.Cl.
What is the InChIKey of 4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride?
The InChIKey is IVIJTBZQAPZUDD-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H14Cl3NO2S.ClH/c1-20-8-14(10-2-4-12(5-3-10)23(19,21)22)13-6-11(17)7-16(18)15(13)9-20;/h2-7,14H,8-9H2,1H3;1H/t14-;/m0./s1.
What are the key properties of 4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride?
4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride has a molecular weight of 427.18 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride is sourced from PubChem (CID 135207528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).