methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate

C8H10N2O4S — CID 163377018

IUPACmethyl 3-amino-5-methylsulfonylpyridine-2-carboxylate
SMILESCOC(=O)c1ncc(S(C)(=O)=O)cc1N
InChIInChI=1S/C8H10N2O4S/c1-14-8(11)7-6(9)3-5(4-10-7)15(2,12)13/h3-4H,9H2,1-2H3
InChIKeyILGDQJGKYRNFCG-UHFFFAOYSA-N
MW230.25 g/mol
LogP-0.15
Rot. Bonds2

About methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate

methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate (PubChem CID 163377018) has the molecular formula C8H10N2O4S and a molecular weight of 230.25 g/mol. Its IUPAC name is methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-methylsulfonylpyridine-2-carboxylate
PubChem CID163377018
Molecular FormulaC8H10N2O4S
Molecular Weight230.25 g/mol
Exact Mass230.04
IUPAC Namemethyl 3-amino-5-methylsulfonylpyridine-2-carboxylate
SMILESCOC(=O)c1ncc(S(C)(=O)=O)cc1N
InChIInChI=1S/C8H10N2O4S/c1-14-8(11)7-6(9)3-5(4-10-7)15(2,12)13/h3-4H,9H2,1-2H3
InChIKeyILGDQJGKYRNFCG-UHFFFAOYSA-N
XLogP-0.15
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate (CID 163377018) is methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate is COC(=O)c1ncc(S(C)(=O)=O)cc1N.
What is the InChIKey of methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate?
The InChIKey is ILGDQJGKYRNFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-14-8(11)7-6(9)3-5(4-10-7)15(2,12)13/h3-4H,9H2,1-2H3.
What are the key properties of methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate?
methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate has a molecular weight of 230.25 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate is sourced from PubChem (CID 163377018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).