2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid

C13H14N2O4S — CID 61263233

IUPAC2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
SMILESCC(C)(NS(=O)(=O)c1cccc2cnccc12)C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-13(2,12(16)17)15-20(18,19)11-5-3-4-9-8-14-7-6-10(9)11/h3-8,15H,1-2H3,(H,16,17)
InChIKeySODQJPUZCGWPGH-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.38
Rot. Bonds4

About 2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid

2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid (PubChem CID 61263233) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
PubChem CID61263233
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
SMILESCC(C)(NS(=O)(=O)c1cccc2cnccc12)C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-13(2,12(16)17)15-20(18,19)11-5-3-4-9-8-14-7-6-10(9)11/h3-8,15H,1-2H3,(H,16,17)
InChIKeySODQJPUZCGWPGH-UHFFFAOYSA-N
XLogP1.38
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
CID 79009316
N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide
CID 106169935
(2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 95304570
N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 102556814
3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid
CID 131962177
(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid
CID 104935427
N-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide
CID 115902811
N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide
CID 103835307
3-(2-chlorophenyl)-N-isoquinolin-5-ylsulfonylbut-2-enamide
CID 72688298

Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid?
The IUPAC name of 2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid (CID 61263233) is 2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid?
The canonical SMILES for 2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid is CC(C)(NS(=O)(=O)c1cccc2cnccc12)C(=O)O.
What is the InChIKey of 2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid?
The InChIKey is SODQJPUZCGWPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-13(2,12(16)17)15-20(18,19)11-5-3-4-9-8-14-7-6-10(9)11/h3-8,15H,1-2H3,(H,16,17).
What are the key properties of 2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid?
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 61263233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).