7-tert-butylsulfonylisoquinolin-1-amine

C13H16N2O2S — CID 20680862

IUPAC7-tert-butylsulfonylisoquinolin-1-amine
SMILESCC(C)(C)S(=O)(=O)c1ccc2ccnc(N)c2c1
InChIInChI=1S/C13H16N2O2S/c1-13(2,3)18(16,17)10-5-4-9-6-7-15-12(14)11(9)8-10/h4-8H,1-3H3,(H2,14,15)
InChIKeyQDXJVXWYBAWGAL-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.39
Rot. Bonds1

About 7-tert-butylsulfonylisoquinolin-1-amine

7-tert-butylsulfonylisoquinolin-1-amine (PubChem CID 20680862) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 7-tert-butylsulfonylisoquinolin-1-amine.

Molecular Properties

Compound Name7-tert-butylsulfonylisoquinolin-1-amine
PubChem CID20680862
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name7-tert-butylsulfonylisoquinolin-1-amine
SMILESCC(C)(C)S(=O)(=O)c1ccc2ccnc(N)c2c1
InChIInChI=1S/C13H16N2O2S/c1-13(2,3)18(16,17)10-5-4-9-6-7-15-12(14)11(9)8-10/h4-8H,1-3H3,(H2,14,15)
InChIKeyQDXJVXWYBAWGAL-UHFFFAOYSA-N
XLogP2.39
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfonylisoquinolin-1-amine?
The IUPAC name of 7-tert-butylsulfonylisoquinolin-1-amine (CID 20680862) is 7-tert-butylsulfonylisoquinolin-1-amine.
What is the SMILES notation for 7-tert-butylsulfonylisoquinolin-1-amine?
The canonical SMILES for 7-tert-butylsulfonylisoquinolin-1-amine is CC(C)(C)S(=O)(=O)c1ccc2ccnc(N)c2c1.
What is the InChIKey of 7-tert-butylsulfonylisoquinolin-1-amine?
The InChIKey is QDXJVXWYBAWGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-13(2,3)18(16,17)10-5-4-9-6-7-15-12(14)11(9)8-10/h4-8H,1-3H3,(H2,14,15).
What are the key properties of 7-tert-butylsulfonylisoquinolin-1-amine?
7-tert-butylsulfonylisoquinolin-1-amine has a molecular weight of 264.35 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylsulfonylisoquinolin-1-amine is sourced from PubChem (CID 20680862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).