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

C10H13FN2O2S — CID 10399576

IUPAC3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIInChI=1S/C10H13FN2O2S/c11-5-9-3-7-1-2-10(16(12,14)15)4-8(7)6-13-9/h1-2,4,9,13H,3,5-6H2,(H2,12,14,15)
InChIKeyJRESBJUYAQJNMA-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.32
Rot. Bonds2

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

3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 10399576) has the molecular formula C10H13FN2O2S and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID10399576
Molecular FormulaC10H13FN2O2S
Molecular Weight244.29 g/mol
Exact Mass244.07
IUPAC Name3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIInChI=1S/C10H13FN2O2S/c11-5-9-3-7-1-2-10(16(12,14)15)4-8(7)6-13-9/h1-2,4,9,13H,3,5-6H2,(H2,12,14,15)
InChIKeyJRESBJUYAQJNMA-UHFFFAOYSA-N
XLogP0.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of 3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 10399576) is 3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for 3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for 3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is NS(=O)(=O)c1ccc2c(c1)CNC(CF)C2.
What is the InChIKey of 3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is JRESBJUYAQJNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2S/c11-5-9-3-7-1-2-10(16(12,14)15)4-8(7)6-13-9/h1-2,4,9,13H,3,5-6H2,(H2,12,14,15).
What are the key properties of 3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 244.29 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 10399576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).