2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid

C13H20N2O4S — CID 79806634

IUPAC2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
SMILESCCC(CC)(NS(=O)(=O)CCc1ccncc1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-3-13(4-2,12(16)17)15-20(18,19)10-7-11-5-8-14-9-6-11/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H,16,17)
InChIKeyYEKJGHWMZGUJRP-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.19
Rot. Bonds8

About 2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid

2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid (PubChem CID 79806634) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
PubChem CID79806634
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
SMILESCCC(CC)(NS(=O)(=O)CCc1ccncc1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-3-13(4-2,12(16)17)15-20(18,19)10-7-11-5-8-14-9-6-11/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H,16,17)
InChIKeyYEKJGHWMZGUJRP-UHFFFAOYSA-N
XLogP1.19
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(hydroxymethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide
CID 62521426
N-[3-(bromomethyl)pentan-3-yl]-2-pyridin-4-ylethanesulfonamide
CID 113271109
N-(2-cyanobutan-2-yl)-2-pyridin-4-ylethanesulfonamide
CID 61124897
2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide
CID 80686540
4-(2-ethylsulfonylethyl)pyridine
CID 59155282
(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 104965164
N-[4-(1-hydroxyethyl)phenyl]-2-pyridin-4-ylethanesulfonamide
CID 60891900
N-methoxy-2-pyridin-4-ylethanesulfonamide
CID 64973891
N-[2-(4-hydroxyphenyl)ethyl]-2-pyridin-4-ylethanesulfonamide
CID 61017540
N-(2-ethylbutyl)-2-pyridin-4-ylethanesulfonamide
CID 115613329
6-(2-pyridin-4-ylethylsulfonylamino)pyridine-3-carboxylic acid
CID 61320443
hydroxy-oxo-(2-pyridin-4-ylethyl)-sulfanylidene-λ6-sulfane
CID 22944914

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
The IUPAC name of 2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid (CID 79806634) is 2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
The canonical SMILES for 2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid is CCC(CC)(NS(=O)(=O)CCc1ccncc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
The InChIKey is YEKJGHWMZGUJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-13(4-2,12(16)17)15-20(18,19)10-7-11-5-8-14-9-6-11/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid is sourced from PubChem (CID 79806634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).