1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide

C18H16F4N2O4S — CID 169261051

IUPAC1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide
SMILESCOc1ccc(F)c2c1C(=O)N(Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1)CC2
InChIInChI=1S/C18H16F4N2O4S/c1-28-15-7-6-14(19)13-8-9-24(17(25)16(13)15)10-11-2-4-12(5-3-11)23-29(26,27)18(20,21)22/h2-7,23H,8-10H2,1H3
InChIKeyOODUEJZQXZWHBA-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.29
Rot. Bonds5

About 1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide (PubChem CID 169261051) has the molecular formula C18H16F4N2O4S and a molecular weight of 432.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide
PubChem CID169261051
Molecular FormulaC18H16F4N2O4S
Molecular Weight432.40 g/mol
Exact Mass432.08
IUPAC Name1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide
SMILESCOc1ccc(F)c2c1C(=O)N(Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1)CC2
InChIInChI=1S/C18H16F4N2O4S/c1-28-15-7-6-14(19)13-8-9-24(17(25)16(13)15)10-11-2-4-12(5-3-11)23-29(26,27)18(20,21)22/h2-7,23H,8-10H2,1H3
InChIKeyOODUEJZQXZWHBA-UHFFFAOYSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide 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

1,1,1-trifluoro-N-[4-[(3-methyl-7-oxo-4,5-dihydro-[1,2]oxazolo[5,4-c]pyridin-6-yl)methyl]phenyl]methanesulfonamide
CID 169261205
1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide
CID 169261201
N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 169261095
2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one
CID 4054509
ethyl 4-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-7,8-dihydro-2,6-naphthyridine-1-carboxylate
CID 67515740
2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 175867188
1,1,1-trifluoro-N-[4-[[8-oxo-2-(trifluoromethyl)-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]phenyl]methanesulfonamide
CID 169261170
6-[(3-chloro-4-fluorophenyl)methyl]-4-methoxy-2-methyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxylic acid
CID 69063385
4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one
CID 66890021
2-benzyl-7-methoxy-8-phenyl-3,4-dihydroisoquinolin-1-one
CID 23344332
N-acetyl-N-[6-[(4-fluorophenyl)methyl]-4-methoxy-2-methyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-1-yl]acetamide
CID 69059585
N-[6-[(4-fluorophenyl)methyl]-4-methoxy-3,5-dioxo-7,8-dihydro-2H-2,6-naphthyridin-1-yl]-N-methylmethanesulfonamide
CID 69063052

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide (CID 169261051) is 1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide is COc1ccc(F)c2c1C(=O)N(Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1)CC2.
What is the InChIKey of 1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide?
The InChIKey is OODUEJZQXZWHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O4S/c1-28-15-7-6-14(19)13-8-9-24(17(25)16(13)15)10-11-2-4-12(5-3-11)23-29(26,27)18(20,21)22/h2-7,23H,8-10H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide has a molecular weight of 432.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[4-[(5-fluoro-8-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 169261051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).