methylsulfonyl 2-amino-2-pyridin-2-ylacetate

C8H10N2O4S — CID 174813905

IUPACmethylsulfonyl 2-amino-2-pyridin-2-ylacetate
SMILESCS(=O)(=O)OC(=O)C(N)c1ccccn1
InChIInChI=1S/C8H10N2O4S/c1-15(12,13)14-8(11)7(9)6-4-2-3-5-10-6/h2-5,7H,9H2,1H3
InChIKeyXTWNZDAKFJAZCT-UHFFFAOYSA-N
MW230.25 g/mol
LogP-0.42
Rot. Bonds3

About methylsulfonyl 2-amino-2-pyridin-2-ylacetate

methylsulfonyl 2-amino-2-pyridin-2-ylacetate (PubChem CID 174813905) has the molecular formula C8H10N2O4S and a molecular weight of 230.25 g/mol. Its IUPAC name is methylsulfonyl 2-amino-2-pyridin-2-ylacetate.

Molecular Properties

Compound Namemethylsulfonyl 2-amino-2-pyridin-2-ylacetate
PubChem CID174813905
Molecular FormulaC8H10N2O4S
Molecular Weight230.25 g/mol
Exact Mass230.04
IUPAC Namemethylsulfonyl 2-amino-2-pyridin-2-ylacetate
SMILESCS(=O)(=O)OC(=O)C(N)c1ccccn1
InChIInChI=1S/C8H10N2O4S/c1-15(12,13)14-8(11)7(9)6-4-2-3-5-10-6/h2-5,7H,9H2,1H3
InChIKeyXTWNZDAKFJAZCT-UHFFFAOYSA-N
XLogP-0.42
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
[(1S)-1-pyridin-2-ylethyl] methanesulfonate
CID 11790238
2,4-dipyridin-2-ylpentan-3-one
CID 141048798
lithium 2-pyridin-2-ylpropanoate
CID 175058549
oxalic acid;1-pyridin-2-ylethanamine
CID 45156268
(2R)-2-pyridin-2-ylpropanoate
CID 86306983
(1R)-1-pyridin-2-ylethanesulfonamide
CID 94347246
1-methylsulfonyl-3-pyridin-2-ylbutan-2-amine
CID 66448366
dipyridin-2-ylmethanesulfonic acid
CID 11569476
2-methyl-2-methylsulfonyl-4-pyridin-2-ylpentan-3-amine
CID 66447009
ethyl (2S,3R)-2-amino-3-hydroxy-3-pyridin-2-ylpropanoate
CID 124510790
4-hydroxy-4-pyridin-2-ylbutane-2-sulfonamide
CID 140565025

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 2-amino-2-pyridin-2-ylacetate?
The IUPAC name of methylsulfonyl 2-amino-2-pyridin-2-ylacetate (CID 174813905) is methylsulfonyl 2-amino-2-pyridin-2-ylacetate.
What is the SMILES notation for methylsulfonyl 2-amino-2-pyridin-2-ylacetate?
The canonical SMILES for methylsulfonyl 2-amino-2-pyridin-2-ylacetate is CS(=O)(=O)OC(=O)C(N)c1ccccn1.
What is the InChIKey of methylsulfonyl 2-amino-2-pyridin-2-ylacetate?
The InChIKey is XTWNZDAKFJAZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-15(12,13)14-8(11)7(9)6-4-2-3-5-10-6/h2-5,7H,9H2,1H3.
What are the key properties of methylsulfonyl 2-amino-2-pyridin-2-ylacetate?
methylsulfonyl 2-amino-2-pyridin-2-ylacetate has a molecular weight of 230.25 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 2-amino-2-pyridin-2-ylacetate is sourced from PubChem (CID 174813905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).