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

C13H19FN2O3S — CID 11244672

IUPAC3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIInChI=1S/C13H19FN2O3S/c1-19-5-4-16-20(17,18)13-3-2-10-6-12(8-14)15-9-11(10)7-13/h2-3,7,12,15-16H,4-6,8-9H2,1H3
InChIKeyLHCCAAULWCHZRM-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.60
Rot. Bonds6

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

3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 11244672) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID11244672
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIInChI=1S/C13H19FN2O3S/c1-19-5-4-16-20(17,18)13-3-2-10-6-12(8-14)15-9-11(10)7-13/h2-3,7,12,15-16H,4-6,8-9H2,1H3
InChIKeyLHCCAAULWCHZRM-UHFFFAOYSA-N
XLogP0.60
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide
CID 5226
(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11349402
(3R)-3-(Fluoromethyl)-7-(thiomorpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 11485425
3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10019263
3-(Fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10399576
3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11394776
3-(Hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10263774
3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11313333
3-(Fluoromethyl)-7-methanesulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 10610245
4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide
CID 583321
7-Methanesulfonyl-3-trifluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 44340588
4-(2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ylsulfonyl)morpholine
CID 44573223

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of 3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 11244672) is 3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for 3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for 3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is COCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2.
What is the InChIKey of 3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is LHCCAAULWCHZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-19-5-4-16-20(17,18)13-3-2-10-6-12(8-14)15-9-11(10)7-13/h2-3,7,12,15-16H,4-6,8-9H2,1H3.
What are the key properties of 3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 302.37 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 11244672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).