3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide

C12H12F4N2O3S — CID 11461931

IUPAC3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide
SMILESO=C1NC(CF)Cc2ccc(S(=O)(=O)NCC(F)(F)F)cc21
InChIInChI=1S/C12H12F4N2O3S/c13-5-8-3-7-1-2-9(4-10(7)11(19)18-8)22(20,21)17-6-12(14,15)16/h1-2,4,8,17H,3,5-6H2,(H,18,19)
InChIKeyKXMVMCBWGFWYEZ-UHFFFAOYSA-N
MW340.30 g/mol
LogP1.15
Rot. Bonds4

About 3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide

3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide (PubChem CID 11461931) has the molecular formula C12H12F4N2O3S and a molecular weight of 340.30 g/mol. Its IUPAC name is 3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide
PubChem CID11461931
Molecular FormulaC12H12F4N2O3S
Molecular Weight340.30 g/mol
Exact Mass340.05
IUPAC Name3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide
SMILESO=C1NC(CF)Cc2ccc(S(=O)(=O)NCC(F)(F)F)cc21
InChIInChI=1S/C12H12F4N2O3S/c13-5-8-3-7-1-2-9(4-10(7)11(19)18-8)22(20,21)17-6-12(14,15)16/h1-2,4,8,17H,3,5-6H2,(H,18,19)
InChIKeyKXMVMCBWGFWYEZ-UHFFFAOYSA-N
XLogP1.15
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 11515003
(3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11312887
N-(2-amino-2-ethylbutyl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
CID 119990045
N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 11450546
(3R)-3-(fluoromethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 100950997
4-amino-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 4962703
4-hydroxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 43135522
4-(2,2,2-trifluoroethylsulfamoyl)benzenesulfonyl chloride
CID 43096777
(9Z)-7-N-ethyl-9-hydroxyimino-2-N-(2,2,2-trifluoroethyl)fluorene-2,7-disulfonamide
CID 172964832
1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
CID 119988277
4-phenyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 3734615
4-hydrazinyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 43454892

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The IUPAC name of 3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide (CID 11461931) is 3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The canonical SMILES for 3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide is O=C1NC(CF)Cc2ccc(S(=O)(=O)NCC(F)(F)F)cc21.
What is the InChIKey of 3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The InChIKey is KXMVMCBWGFWYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O3S/c13-5-8-3-7-1-2-9(4-10(7)11(19)18-8)22(20,21)17-6-12(14,15)16/h1-2,4,8,17H,3,5-6H2,(H,18,19).
What are the key properties of 3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide has a molecular weight of 340.30 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 11461931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).