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

C16H14Cl3NO2S — CID 89088125

IUPAC2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2S(=O)(=O)Cl)C1
InChIInChI=1S/C16H14Cl3NO2S/c1-20-8-13(11-4-2-3-5-16(11)23(19,21)22)12-6-10(17)7-15(18)14(12)9-20/h2-7,13H,8-9H2,1H3
InChIKeyKILALHNNOCSBQS-UHFFFAOYSA-N
MW390.72 g/mol
LogP4.50
Rot. Bonds2

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

2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride (PubChem CID 89088125) has the molecular formula C16H14Cl3NO2S and a molecular weight of 390.72 g/mol. Its IUPAC name is 2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride
PubChem CID89088125
Molecular FormulaC16H14Cl3NO2S
Molecular Weight390.72 g/mol
Exact Mass388.98
IUPAC Name2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2S(=O)(=O)Cl)C1
InChIInChI=1S/C16H14Cl3NO2S/c1-20-8-13(11-4-2-3-5-16(11)23(19,21)22)12-6-10(17)7-15(18)14(12)9-20/h2-7,13H,8-9H2,1H3
InChIKeyKILALHNNOCSBQS-UHFFFAOYSA-N
XLogP4.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.72
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride
CID 153293652
4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride
CID 135207528
1-[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione
CID 11689628
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 172804184
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane
CID 142248458
1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2,5-dione;hydrochloride
CID 66865360
1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidin-2-one
CID 66864800
3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-imidazol-2-one
CID 66865105
3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1-dimethylurea
CID 22386857
3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one
CID 91052953
(4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 141156113
1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylpyrrole-2,5-diol
CID 91534108

Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride?
The IUPAC name of 2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride (CID 89088125) is 2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride.
What is the SMILES notation for 2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride?
The canonical SMILES for 2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2S(=O)(=O)Cl)C1.
What is the InChIKey of 2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride?
The InChIKey is KILALHNNOCSBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NO2S/c1-20-8-13(11-4-2-3-5-16(11)23(19,21)22)12-6-10(17)7-15(18)14(12)9-20/h2-7,13H,8-9H2,1H3.
What are the key properties of 2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride?
2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride has a molecular weight of 390.72 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride is sourced from PubChem (CID 89088125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).