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

C17H15Cl2F3N2O2S — CID 10114074

IUPACN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NS(=O)(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C17H15Cl2F3N2O2S/c1-24-8-14(13-6-11(18)7-16(19)15(13)9-24)10-3-2-4-12(5-10)23-27(25,26)17(20,21)22/h2-7,14,23H,8-9H2,1H3
InChIKeyLRYLUJZAQSAIMW-UHFFFAOYSA-N
MW439.29 g/mol
LogP4.83
Rot. Bonds3

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

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 10114074) has the molecular formula C17H15Cl2F3N2O2S and a molecular weight of 439.29 g/mol. Its IUPAC name is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID10114074
Molecular FormulaC17H15Cl2F3N2O2S
Molecular Weight439.29 g/mol
Exact Mass438.02
IUPAC NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NS(=O)(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C17H15Cl2F3N2O2S/c1-24-8-14(13-6-11(18)7-16(19)15(13)9-24)10-3-2-4-12(5-10)23-27(25,26)17(20,21)22/h2-7,14,23H,8-9H2,1H3
InChIKeyLRYLUJZAQSAIMW-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-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide (CID 10114074) is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NS(=O)(=O)C(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]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is LRYLUJZAQSAIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N2O2S/c1-24-8-14(13-6-11(18)7-16(19)15(13)9-24)10-3-2-4-12(5-10)23-27(25,26)17(20,21)22/h2-7,14,23H,8-9H2,1H3.
What are the key properties of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-(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-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 10114074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).