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

C13H17F3N2O3S — CID 11325218

IUPAC3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CNC(CO)C2
InChIInChI=1S/C13H17F3N2O3S/c14-13(15,16)3-4-18-22(20,21)12-2-1-9-5-11(8-19)17-7-10(9)6-12/h1-2,6,11,17-19H,3-5,7-8H2
InChIKeyBBGYNMHUJANUFW-UHFFFAOYSA-N
MW338.35 g/mol
LogP0.92
Rot. Bonds5

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

3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 11325218) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID11325218
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CNC(CO)C2
InChIInChI=1S/C13H17F3N2O3S/c14-13(15,16)3-4-18-22(20,21)12-2-1-9-5-11(8-19)17-7-10(9)6-12/h1-2,6,11,17-19H,3-5,7-8H2
InChIKeyBBGYNMHUJANUFW-UHFFFAOYSA-N
XLogP0.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of 3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 11325218) is 3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for 3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CNC(CO)C2.
What is the InChIKey of 3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is BBGYNMHUJANUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c14-13(15,16)3-4-18-22(20,21)12-2-1-9-5-11(8-19)17-7-10(9)6-12/h1-2,6,11,17-19H,3-5,7-8H2.
What are the key properties of 3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 338.35 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 11325218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).