3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide

C12H14F2N2O3S — CID 11515003

IUPAC3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)C(=O)NC(C(F)F)C2
InChIInChI=1S/C12H14F2N2O3S/c1-2-15-20(18,19)8-4-3-7-5-10(11(13)14)16-12(17)9(7)6-8/h3-4,6,10-11,15H,2,5H2,1H3,(H,16,17)
InChIKeyPTXPBLCIGIODJQ-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.90
Rot. Bonds4

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

3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide (PubChem CID 11515003) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
PubChem CID11515003
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)C(=O)NC(C(F)F)C2
InChIInChI=1S/C12H14F2N2O3S/c1-2-15-20(18,19)8-4-3-7-5-10(11(13)14)16-12(17)9(7)6-8/h3-4,6,10-11,15H,2,5H2,1H3,(H,16,17)
InChIKeyPTXPBLCIGIODJQ-UHFFFAOYSA-N
XLogP0.90
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11566070
3-(fluoromethyl)-1-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 11461931
3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11566312
(3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11312887
N-ethyl-9,10-dioxoanthracene-2-sulfonamide
CID 16832109
N-ethyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 43212855
3-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 11501581
N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11208994
4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide
CID 82901758
N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 90259153
4-amino-3-cycloheptyloxy-N-ethylbenzenesulfonamide
CID 82902643
4-amino-3-(2,2-difluoroethylamino)-N-ethylbenzenesulfonamide
CID 82901311

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The IUPAC name of 3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide (CID 11515003) is 3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The canonical SMILES for 3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide is CCNS(=O)(=O)c1ccc2c(c1)C(=O)NC(C(F)F)C2.
What is the InChIKey of 3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The InChIKey is PTXPBLCIGIODJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c1-2-15-20(18,19)8-4-3-7-5-10(11(13)14)16-12(17)9(7)6-8/h3-4,6,10-11,15H,2,5H2,1H3,(H,16,17).
What are the key properties of 3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide has a molecular weight of 304.32 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 11515003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).