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

C18H17Cl2F3N2O2S — CID 10115016

IUPACN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NS(=O)(=O)CC(F)(F)F)c2)C1
InChIInChI=1S/C18H17Cl2F3N2O2S/c1-25-8-15(14-6-12(19)7-17(20)16(14)9-25)11-3-2-4-13(5-11)24-28(26,27)10-18(21,22)23/h2-7,15,24H,8-10H2,1H3
InChIKeyWFHSSWNCDDAPIF-UHFFFAOYSA-N
MW453.31 g/mol
LogP4.87
Rot. Bonds4

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

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 10115016) has the molecular formula C18H17Cl2F3N2O2S and a molecular weight of 453.31 g/mol. Its IUPAC name is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID10115016
Molecular FormulaC18H17Cl2F3N2O2S
Molecular Weight453.31 g/mol
Exact Mass452.03
IUPAC NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NS(=O)(=O)CC(F)(F)F)c2)C1
InChIInChI=1S/C18H17Cl2F3N2O2S/c1-25-8-15(14-6-12(19)7-17(20)16(14)9-25)11-3-2-4-13(5-11)24-28(26,27)10-18(21,22)23/h2-7,15,24H,8-10H2,1H3
InChIKeyWFHSSWNCDDAPIF-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-[3-(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-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid
CID 67460133
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-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
CID 10115015
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-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide
CID 59323321
N-[3-[[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide
CID 59323428
N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
CID 89200425
1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 141357568

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-trifluoroethanesulfonamide?
The IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide (CID 10115016) is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NS(=O)(=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-trifluoroethanesulfonamide?
The InChIKey is WFHSSWNCDDAPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3N2O2S/c1-25-8-15(14-6-12(19)7-17(20)16(14)9-25)11-3-2-4-13(5-11)24-28(26,27)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-trifluoroethanesulfonamide?
N-[3-(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-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 10115016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).