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

C18H17Cl2F3N2OS — CID 142248562

IUPACN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfinamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NS(=O)CC(F)(F)F)c2)C1
InChIInChI=1S/C18H17Cl2F3N2OS/c1-25-8-15(14-6-12(19)7-17(20)16(14)9-25)11-3-2-4-13(5-11)24-27(26)10-18(21,22)23/h2-7,15,24H,8-10H2,1H3
InChIKeyCBSUGFDFXMWBOV-UHFFFAOYSA-N
MW437.31 g/mol
LogP5.21
Rot. Bonds4

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

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfinamide (PubChem CID 142248562) has the molecular formula C18H17Cl2F3N2OS and a molecular weight of 437.31 g/mol. Its IUPAC name is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfinamide.

Molecular Properties

Compound NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfinamide
PubChem CID142248562
Molecular FormulaC18H17Cl2F3N2OS
Molecular Weight437.31 g/mol
Exact Mass436.04
IUPAC NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfinamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NS(=O)CC(F)(F)F)c2)C1
InChIInChI=1S/C18H17Cl2F3N2OS/c1-25-8-15(14-6-12(19)7-17(20)16(14)9-25)11-3-2-4-13(5-11)24-27(26)10-18(21,22)23/h2-7,15,24H,8-10H2,1H3
InChIKeyCBSUGFDFXMWBOV-UHFFFAOYSA-N
XLogP5.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.31
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

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]-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-[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
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide
CID 142248505
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
1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)piperidine;N-ethyl-2,2,2-trifluoroethanesulfinamide
CID 143508533

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfinamide?
The IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfinamide (CID 142248562) is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfinamide.
What is the SMILES notation for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfinamide?
The canonical SMILES for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfinamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NS(=O)CC(F)(F)F)c2)C1.
What is the InChIKey of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfinamide?
The InChIKey is CBSUGFDFXMWBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3N2OS/c1-25-8-15(14-6-12(19)7-17(20)16(14)9-25)11-3-2-4-13(5-11)24-27(26)10-18(21,22)23/h2-7,15,24H,8-10H2,1H3.
What are the key properties of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfinamide?
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfinamide has a molecular weight of 437.31 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfinamide is sourced from PubChem (CID 142248562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).