N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide

C17H15Cl2F3N2O2S — CID 10194929

IUPACN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NS(=O)(=O)C(F)(F)F)cc2)C1
InChIInChI=1S/C17H15Cl2F3N2O2S/c1-24-8-14(13-6-11(18)7-16(19)15(13)9-24)10-2-4-12(5-3-10)23-27(25,26)17(20,21)22/h2-7,14,23H,8-9H2,1H3
InChIKeyILFOJCUIQBNKHS-UHFFFAOYSA-N
MW439.29 g/mol
LogP4.83
Rot. Bonds3

About N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 10194929) has the molecular formula C17H15Cl2F3N2O2S and a molecular weight of 439.29 g/mol. Its IUPAC name is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID10194929
Molecular FormulaC17H15Cl2F3N2O2S
Molecular Weight439.29 g/mol
Exact Mass438.02
IUPAC NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NS(=O)(=O)C(F)(F)F)cc2)C1
InChIInChI=1S/C17H15Cl2F3N2O2S/c1-24-8-14(13-6-11(18)7-16(19)15(13)9-24)10-2-4-12(5-3-10)23-27(25,26)17(20,21)22/h2-7,14,23H,8-9H2,1H3
InChIKeyILFOJCUIQBNKHS-UHFFFAOYSA-N
XLogP4.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

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]-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]-2,2,2-trifluoroacetamide
CID 10294567
N-[5-(2-chlorophenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
CID 49787505
N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 58956980
N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
CID 89200425
4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline
CID 142248524
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfinamide
CID 142248562
2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide
CID 143508559
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide;2,2,2-trifluoroacetaldehyde
CID 157517911

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide (CID 10194929) is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NS(=O)(=O)C(F)(F)F)cc2)C1.
What is the InChIKey of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is ILFOJCUIQBNKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N2O2S/c1-24-8-14(13-6-11(18)7-16(19)15(13)9-24)10-2-4-12(5-3-10)23-27(25,26)17(20,21)22/h2-7,14,23H,8-9H2,1H3.
What are the key properties of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 439.29 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 10194929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).