1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide

C10H11F3N2O2S — CID 63900530

IUPAC1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CNCC2)C(F)(F)F
InChIInChI=1S/C10H11F3N2O2S/c11-10(12,13)18(16,17)15-9-2-1-7-3-4-14-6-8(7)5-9/h1-2,5,14-15H,3-4,6H2
InChIKeyKMKJFQGTDDMHTF-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.59
Rot. Bonds2

About 1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide

1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide (PubChem CID 63900530) has the molecular formula C10H11F3N2O2S and a molecular weight of 280.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide
PubChem CID63900530
Molecular FormulaC10H11F3N2O2S
Molecular Weight280.27 g/mol
Exact Mass280.05
IUPAC Name1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CNCC2)C(F)(F)F
InChIInChI=1S/C10H11F3N2O2S/c11-10(12,13)18(16,17)15-9-2-1-7-3-4-14-6-8(7)5-9/h1-2,5,14-15H,3-4,6H2
InChIKeyKMKJFQGTDDMHTF-UHFFFAOYSA-N
XLogP1.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide (CID 63900530) is 1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide is O=S(=O)(Nc1ccc2c(c1)CNCC2)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide?
The InChIKey is KMKJFQGTDDMHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2S/c11-10(12,13)18(16,17)15-9-2-1-7-3-4-14-6-8(7)5-9/h1-2,5,14-15H,3-4,6H2.
What are the key properties of 1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide?
1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide has a molecular weight of 280.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanesulfonamide is sourced from PubChem (CID 63900530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).