2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid

C11H16N2O4S2 — CID 114212692

IUPAC2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid
SMILESO=C(O)C(CCS)NS(=O)(=O)CCc1ccccn1
InChIInChI=1S/C11H16N2O4S2/c14-11(15)10(4-7-18)13-19(16,17)8-5-9-3-1-2-6-12-9/h1-3,6,10,13,18H,4-5,7-8H2,(H,14,15)
InChIKeyXNOWYJMHMBDJLM-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.32
Rot. Bonds8

About 2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid

2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid (PubChem CID 114212692) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid
PubChem CID114212692
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Name2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid
SMILESO=C(O)C(CCS)NS(=O)(=O)CCc1ccccn1
InChIInChI=1S/C11H16N2O4S2/c14-11(15)10(4-7-18)13-19(16,17)8-5-9-3-1-2-6-12-9/h1-3,6,10,13,18H,4-5,7-8H2,(H,14,15)
InChIKeyXNOWYJMHMBDJLM-UHFFFAOYSA-N
XLogP0.32
TPSA96.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-pyridin-2-ylethylsulfonylamino)pentanoic acid
CID 60865090
(2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 104906602
4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 60864910
(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 63715727
3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 60864746
5-(2-pyridin-2-ylethylsulfonylamino)hexanoic acid
CID 82854201
N-(4-phenylbutan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 25046012
3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid
CID 65220958
N-(1-aminopentan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 61133014
3-hydroxy-2-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 114289566
N-(1-bromobutan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 114298456
4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid?
The IUPAC name of 2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid (CID 114212692) is 2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid?
The canonical SMILES for 2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid is O=C(O)C(CCS)NS(=O)(=O)CCc1ccccn1.
What is the InChIKey of 2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid?
The InChIKey is XNOWYJMHMBDJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c14-11(15)10(4-7-18)13-19(16,17)8-5-9-3-1-2-6-12-9/h1-3,6,10,13,18H,4-5,7-8H2,(H,14,15).
What are the key properties of 2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid?
2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid has a molecular weight of 304.39 g/mol, XLogP of 0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid is sourced from PubChem (CID 114212692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).