3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride

C12H16ClF3N2O2S — CID 122447423

IUPAC3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(CCC(F)(F)F)Nc1ccc2c(c1)CCNC2
InChIInChI=1S/C12H15F3N2O2S.ClH/c13-12(14,15)4-6-20(18,19)17-11-2-1-10-8-16-5-3-9(10)7-11;/h1-2,7,16-17H,3-6,8H2;1H
InChIKeyDTOGQEGYPYHRIX-UHFFFAOYSA-N
MW344.79 g/mol
LogP2.45
Rot. Bonds4

About 3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride

3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride (PubChem CID 122447423) has the molecular formula C12H16ClF3N2O2S and a molecular weight of 344.79 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride
PubChem CID122447423
Molecular FormulaC12H16ClF3N2O2S
Molecular Weight344.79 g/mol
Exact Mass344.06
IUPAC Name3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(CCC(F)(F)F)Nc1ccc2c(c1)CCNC2
InChIInChI=1S/C12H15F3N2O2S.ClH/c13-12(14,15)4-6-20(18,19)17-11-2-1-10-8-16-5-3-9(10)7-11;/h1-2,7,16-17H,3-6,8H2;1H
InChIKeyDTOGQEGYPYHRIX-UHFFFAOYSA-N
XLogP2.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride?
The IUPAC name of 3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride (CID 122447423) is 3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride.
What is the SMILES notation for 3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride?
The canonical SMILES for 3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride is Cl.O=S(=O)(CCC(F)(F)F)Nc1ccc2c(c1)CCNC2.
What is the InChIKey of 3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride?
The InChIKey is DTOGQEGYPYHRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S.ClH/c13-12(14,15)4-6-20(18,19)17-11-2-1-10-8-16-5-3-9(10)7-11;/h1-2,7,16-17H,3-6,8H2;1H.
What are the key properties of 3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride?
3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride has a molecular weight of 344.79 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)propane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 122447423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).