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

C17H18Cl3NO2S — CID 163868293

IUPAC5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-6-methylcyclohexa-1,3-diene-1-sulfonyl chloride
SMILESCC1C(S(=O)(=O)Cl)=CC=CC1C1CN(C)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C17H18Cl3NO2S/c1-10-12(4-3-5-17(10)24(20,22)23)14-8-21(2)9-15-13(14)6-11(18)7-16(15)19/h3-7,10,12,14H,8-9H2,1-2H3
InChIKeyPIOYRIUZAURJSY-UHFFFAOYSA-N
MW406.76 g/mol
LogP4.80
Rot. Bonds2

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

5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-6-methylcyclohexa-1,3-diene-1-sulfonyl chloride (PubChem CID 163868293) has the molecular formula C17H18Cl3NO2S and a molecular weight of 406.76 g/mol. Its IUPAC name is 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-6-methylcyclohexa-1,3-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-6-methylcyclohexa-1,3-diene-1-sulfonyl chloride
PubChem CID163868293
Molecular FormulaC17H18Cl3NO2S
Molecular Weight406.76 g/mol
Exact Mass405.01
IUPAC Name5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-6-methylcyclohexa-1,3-diene-1-sulfonyl chloride
SMILESCC1C(S(=O)(=O)Cl)=CC=CC1C1CN(C)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C17H18Cl3NO2S/c1-10-12(4-3-5-17(10)24(20,22)23)14-8-21(2)9-15-13(14)6-11(18)7-16(15)19/h3-7,10,12,14H,8-9H2,1-2H3
InChIKeyPIOYRIUZAURJSY-UHFFFAOYSA-N
XLogP4.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.76
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride
CID 89088125
4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride
CID 135207528
5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylbenzenesulfonyl chloride
CID 153293652
5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-(dimethylamino)ethyl]-2-hydroxycyclohepta-1,3,6-triene-1-carboxamide
CID 142248519
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane
CID 142248458
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 172804184
(3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride
CID 135244853
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-methylsulfanylbenzenesulfonamide
CID 138593305
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane
CID 158219395
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-propylbenzenesulfonamide
CID 91279747
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline
CID 68886429

Frequently Asked Questions

What is the IUPAC name of 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-6-methylcyclohexa-1,3-diene-1-sulfonyl chloride?
The IUPAC name of 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-6-methylcyclohexa-1,3-diene-1-sulfonyl chloride (CID 163868293) is 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-6-methylcyclohexa-1,3-diene-1-sulfonyl chloride.
What is the SMILES notation for 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-6-methylcyclohexa-1,3-diene-1-sulfonyl chloride?
The canonical SMILES for 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-6-methylcyclohexa-1,3-diene-1-sulfonyl chloride is CC1C(S(=O)(=O)Cl)=CC=CC1C1CN(C)Cc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-6-methylcyclohexa-1,3-diene-1-sulfonyl chloride?
The InChIKey is PIOYRIUZAURJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3NO2S/c1-10-12(4-3-5-17(10)24(20,22)23)14-8-21(2)9-15-13(14)6-11(18)7-16(15)19/h3-7,10,12,14H,8-9H2,1-2H3.
What are the key properties of 5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-6-methylcyclohexa-1,3-diene-1-sulfonyl chloride?
5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-6-methylcyclohexa-1,3-diene-1-sulfonyl chloride has a molecular weight of 406.76 g/mol, XLogP of 4.80, 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)-6-methylcyclohexa-1,3-diene-1-sulfonyl chloride is sourced from PubChem (CID 163868293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).