(3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

C12H17FN2O2S — CID 11312887

IUPAC(3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2
InChIInChI=1S/C12H17FN2O2S/c1-2-15-18(16,17)12-4-3-9-5-11(7-13)14-8-10(9)6-12/h3-4,6,11,14-15H,2,5,7-8H2,1H3/t11-/m1/s1
InChIKeyUKWVXNMBQJTJOS-LLVKDONJSA-N
MW272.34 g/mol
LogP0.97
Rot. Bonds4

About (3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

(3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 11312887) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is (3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID11312887
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name(3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2
InChIInChI=1S/C12H17FN2O2S/c1-2-15-18(16,17)12-4-3-9-5-11(7-13)14-8-10(9)6-12/h3-4,6,11,14-15H,2,5,7-8H2,1H3/t11-/m1/s1
InChIKeyUKWVXNMBQJTJOS-LLVKDONJSA-N
XLogP0.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 11450546
N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11208994
(3R)-3-(fluoromethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 100950997
3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11566070
(3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 100950995
3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10399576
(3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10784360
3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11360541
3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11566312
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
3-(difluoromethyl)-N-ethyl-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 11515003

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of (3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 11312887) is (3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for (3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for (3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is CCNS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2.
What is the InChIKey of (3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is UKWVXNMBQJTJOS-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-2-15-18(16,17)12-4-3-9-5-11(7-13)14-8-10(9)6-12/h3-4,6,11,14-15H,2,5,7-8H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
(3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 272.34 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 11312887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).