3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

C12H15F3N2O3S — CID 11313333

IUPAC3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CNC(CO)C2
InChIInChI=1S/C12H15F3N2O3S/c13-12(14,15)7-17-21(19,20)11-2-1-8-3-10(6-18)16-5-9(8)4-11/h1-2,4,10,16-18H,3,5-7H2
InChIKeyAMJJVUYKJWAXGF-UHFFFAOYSA-N
MW324.32 g/mol
LogP0.53
Rot. Bonds4

About 3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 11313333) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID11313333
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CNC(CO)C2
InChIInChI=1S/C12H15F3N2O3S/c13-12(14,15)7-17-21(19,20)11-2-1-8-3-10(6-18)16-5-9(8)4-11/h1-2,4,10,16-18H,3,5-7H2
InChIKeyAMJJVUYKJWAXGF-UHFFFAOYSA-N
XLogP0.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of 3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 11313333) is 3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for 3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is O=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CNC(CO)C2.
What is the InChIKey of 3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is AMJJVUYKJWAXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c13-12(14,15)7-17-21(19,20)11-2-1-8-3-10(6-18)16-5-9(8)4-11/h1-2,4,10,16-18H,3,5-7H2.
What are the key properties of 3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 324.32 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 11313333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).