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

C18H17Cl2F3N2O2S — CID 10115015

IUPACN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NS(=O)(=O)CC(F)(F)F)cc2)C1
InChIInChI=1S/C18H17Cl2F3N2O2S/c1-25-8-15(14-6-12(19)7-17(20)16(14)9-25)11-2-4-13(5-3-11)24-28(26,27)10-18(21,22)23/h2-7,15,24H,8-10H2,1H3
InChIKeyBHTRRRRGSVLHIR-UHFFFAOYSA-N
MW453.31 g/mol
LogP4.87
Rot. Bonds4

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

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 10115015) has the molecular formula C18H17Cl2F3N2O2S and a molecular weight of 453.31 g/mol. Its IUPAC name is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID10115015
Molecular FormulaC18H17Cl2F3N2O2S
Molecular Weight453.31 g/mol
Exact Mass452.03
IUPAC NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NS(=O)(=O)CC(F)(F)F)cc2)C1
InChIInChI=1S/C18H17Cl2F3N2O2S/c1-25-8-15(14-6-12(19)7-17(20)16(14)9-25)11-2-4-13(5-3-11)24-28(26,27)10-18(21,22)23/h2-7,15,24H,8-10H2,1H3
InChIKeyBHTRRRRGSVLHIR-UHFFFAOYSA-N
XLogP4.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-isopentylpiperidine-3-sulfonamide
CID 46216705
(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-isobutylpiperidine-3-sulfonamide
CID 46216706
2-(N-(4-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl)sulfamoylamino)ethylphosphonic acid
CID 67460129
1-(4-chlorophenyl)-N-(2-(ethylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide
CID 16926614
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10114074
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-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide
CID 58957019
N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
CID 89200425
3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline
CID 142248522
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide (CID 10115015) is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NS(=O)(=O)CC(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]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is BHTRRRRGSVLHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3N2O2S/c1-25-8-15(14-6-12(19)7-17(20)16(14)9-25)11-2-4-13(5-3-11)24-28(26,27)10-18(21,22)23/h2-7,15,24H,8-10H2,1H3.
What are the key properties of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide?
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 453.31 g/mol, XLogP of 4.87, 4 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]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 10115015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).