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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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).