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

C13H19FN2O2S — CID 10108068

IUPAC3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIInChI=1S/C13H19FN2O2S/c1-2-5-16-19(17,18)13-4-3-10-6-12(8-14)15-9-11(10)7-13/h3-4,7,12,15-16H,2,5-6,8-9H2,1H3
InChIKeySSUCQFQOXPPRKP-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.36
Rot. Bonds5

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

3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 10108068) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID10108068
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIInChI=1S/C13H19FN2O2S/c1-2-5-16-19(17,18)13-4-3-10-6-12(8-14)15-9-11(10)7-13/h3-4,7,12,15-16H,2,5-6,8-9H2,1H3
InChIKeySSUCQFQOXPPRKP-UHFFFAOYSA-N
XLogP1.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of 3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 10108068) is 3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for 3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for 3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is CCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2.
What is the InChIKey of 3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is SSUCQFQOXPPRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-2-5-16-19(17,18)13-4-3-10-6-12(8-14)15-9-11(10)7-13/h3-4,7,12,15-16H,2,5-6,8-9H2,1H3.
What are the key properties of 3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 286.37 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 10108068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).