6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline

C18H21Cl2N3O2S — CID 10136504

IUPAC6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NS(=O)(=O)N(C)C)c2)C1
InChIInChI=1S/C18H21Cl2N3O2S/c1-22(2)26(24,25)21-14-6-4-5-12(7-14)16-10-23(3)11-17-15(16)8-13(19)9-18(17)20/h4-9,16,21H,10-11H2,1-3H3
InChIKeyDJMZJZDTRRPYFN-UHFFFAOYSA-N
MW414.36 g/mol
LogP3.79
Rot. Bonds4

About 6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline

6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 10136504) has the molecular formula C18H21Cl2N3O2S and a molecular weight of 414.36 g/mol. Its IUPAC name is 6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID10136504
Molecular FormulaC18H21Cl2N3O2S
Molecular Weight414.36 g/mol
Exact Mass413.07
IUPAC Name6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NS(=O)(=O)N(C)C)c2)C1
InChIInChI=1S/C18H21Cl2N3O2S/c1-22(2)26(24,25)21-14-6-4-5-12(7-14)16-10-23(3)11-17-15(16)8-13(19)9-18(17)20/h4-9,16,21H,10-11H2,1-3H3
InChIKeyDJMZJZDTRRPYFN-UHFFFAOYSA-N
XLogP3.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 22386894
2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid
CID 67460133
8-Amino-4-p-chloro-phenyl-2-methyl-1,2,3,4-tetrahydro-isoquinoline
CID 14493695
2-(N-(4-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl)sulfamoylamino)ethylphosphonic acid
CID 67460129
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 10111766
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10114074
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
CID 10115015
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
CID 10115016
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10194929
N-[3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide
CID 59323321
N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
CID 89200425
8-chloro-4-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine
CID 89200460

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline (CID 10136504) is 6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NS(=O)(=O)N(C)C)c2)C1.
What is the InChIKey of 6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is DJMZJZDTRRPYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2S/c1-22(2)26(24,25)21-14-6-4-5-12(7-14)16-10-23(3)11-17-15(16)8-13(19)9-18(17)20/h4-9,16,21H,10-11H2,1-3H3.
What are the key properties of 6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline?
6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 414.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 10136504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).