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

C18H19ClF3N3O2S — CID 89200425

IUPACN-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESCN1Cc2c(Cl)cc(N)cc2C(c2cccc(NS(=O)(=O)CC(F)(F)F)c2)C1
InChIInChI=1S/C18H19ClF3N3O2S/c1-25-8-15(14-6-12(23)7-17(19)16(14)9-25)11-3-2-4-13(5-11)24-28(26,27)10-18(20,21)22/h2-7,15,24H,8-10,23H2,1H3
InChIKeyCZJQNTCOGJADTA-UHFFFAOYSA-N
MW433.88 g/mol
LogP3.80
Rot. Bonds4

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

N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 89200425) has the molecular formula C18H19ClF3N3O2S and a molecular weight of 433.88 g/mol. Its IUPAC name is N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID89200425
Molecular FormulaC18H19ClF3N3O2S
Molecular Weight433.88 g/mol
Exact Mass433.08
IUPAC NameN-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESCN1Cc2c(Cl)cc(N)cc2C(c2cccc(NS(=O)(=O)CC(F)(F)F)c2)C1
InChIInChI=1S/C18H19ClF3N3O2S/c1-25-8-15(14-6-12(23)7-17(19)16(14)9-25)11-3-2-4-13(5-11)24-28(26,27)10-18(20,21)22/h2-7,15,24H,8-10,23H2,1H3
InChIKeyCZJQNTCOGJADTA-UHFFFAOYSA-N
XLogP3.80
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.88
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Related Compounds

3-chloro-N-(2-(ethylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-fluorobenzenesulfonamide
CID 16926544
1-(4-chlorophenyl)-N-(2-isobutyryl-1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide
CID 16943973
1-(4-chlorophenyl)-N-(2-(ethylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide
CID 16926614
1-(2-chlorophenyl)-N-(2-propionyl-1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide
CID 16943877
1-(3-chlorophenyl)-N-(2-propionyl-1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide
CID 16943878
Methyl 7-[(2-chlorophenyl)methanesulfonamido]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 71779327
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-[5-(2-chlorophenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
CID 49787505
8-chloro-4-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine
CID 89200460

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide (CID 89200425) is N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide is CN1Cc2c(Cl)cc(N)cc2C(c2cccc(NS(=O)(=O)CC(F)(F)F)c2)C1.
What is the InChIKey of N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is CZJQNTCOGJADTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O2S/c1-25-8-15(14-6-12(23)7-17(19)16(14)9-25)11-3-2-4-13(5-11)24-28(26,27)10-18(20,21)22/h2-7,15,24H,8-10,23H2,1H3.
What are the key properties of N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide?
N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 433.88 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 89200425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).