3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

C13H18F2N2O2S — CID 11566312

IUPAC3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCCCNS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2
InChIInChI=1S/C13H18F2N2O2S/c1-2-5-17-20(18,19)11-4-3-9-7-12(13(14)15)16-8-10(9)6-11/h3-4,6,12-13,16-17H,2,5,7-8H2,1H3
InChIKeyTWGLQKUHIUPIRW-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.65
Rot. Bonds5

About 3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 11566312) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID11566312
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC Name3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCCCNS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2
InChIInChI=1S/C13H18F2N2O2S/c1-2-5-17-20(18,19)11-4-3-9-7-12(13(14)15)16-8-10(9)6-11/h3-4,6,12-13,16-17H,2,5,7-8H2,1H3
InChIKeyTWGLQKUHIUPIRW-UHFFFAOYSA-N
XLogP1.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.65
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-(difluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 11501581
N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 11450546
N-propyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421701
(3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11312887
N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11208994
3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 11515003
(3R)-3-(fluoromethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 100950997
7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 151735343
N-hexyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422191
methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 11314566
3-(difluoromethyl)-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 176703364

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of 3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 11566312) is 3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for 3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for 3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is CCCNS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2.
What is the InChIKey of 3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is TWGLQKUHIUPIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-2-5-17-20(18,19)11-4-3-9-7-12(13(14)15)16-8-10(9)6-11/h3-4,6,12-13,16-17H,2,5,7-8H2,1H3.
What are the key properties of 3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 304.36 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 11566312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).