2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid

C14H13FN2O5S — CID 175136305

IUPAC2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid
SMILESCOC(=O)c1c(N)nc(-c2ccc(C)cc2)c(F)c1S(=O)(=O)O
InChIInChI=1S/C14H13FN2O5S/c1-7-3-5-8(6-4-7)11-10(15)12(23(19,20)21)9(13(16)17-11)14(18)22-2/h3-6H,1-2H3,(H2,16,17)(H,19,20,21)
InChIKeyOZVKZBNDTKDRAG-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.81
Rot. Bonds3

About 2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid

2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid (PubChem CID 175136305) has the molecular formula C14H13FN2O5S and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid.

Molecular Properties

Compound Name2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid
PubChem CID175136305
Molecular FormulaC14H13FN2O5S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC Name2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid
SMILESCOC(=O)c1c(N)nc(-c2ccc(C)cc2)c(F)c1S(=O)(=O)O
InChIInChI=1S/C14H13FN2O5S/c1-7-3-5-8(6-4-7)11-10(15)12(23(19,20)21)9(13(16)17-11)14(18)22-2/h3-6H,1-2H3,(H2,16,17)(H,19,20,21)
InChIKeyOZVKZBNDTKDRAG-UHFFFAOYSA-N
XLogP1.81
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-5-fluoro-3-iodo-6-(4-methylphenyl)pyridine-2-carboxylate
CID 144501776
3-O-ethyl 5-O-methyl 2-amino-6-methyl-4-(4-methylphenyl)pyridine-3,5-dicarboxylate
CID 71208997
methyl 3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazine-2-carboxylate
CID 155209194
methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate
CID 116647528
methyl 4-amino-2-(3-fluoro-5-methylphenyl)-6-methylpyrimidine-5-carboxylate
CID 116647671
methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methylpyridine-2-carboxylate
CID 59432126
methyl 2-amino-5-fluoro-6-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 68941385
methyl 3-amino-2-fluoro-6-methylbenzoate
CID 84768925
methyl 2,6-diamino-4-methylbenzoate
CID 57005581
methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 24865513
methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-(1-fluoroethenyl)pyridine-2-carboxylate
CID 59432141
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid?
The IUPAC name of 2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid (CID 175136305) is 2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid.
What is the SMILES notation for 2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid?
The canonical SMILES for 2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid is COC(=O)c1c(N)nc(-c2ccc(C)cc2)c(F)c1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid?
The InChIKey is OZVKZBNDTKDRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O5S/c1-7-3-5-8(6-4-7)11-10(15)12(23(19,20)21)9(13(16)17-11)14(18)22-2/h3-6H,1-2H3,(H2,16,17)(H,19,20,21).
What are the key properties of 2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid?
2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid has a molecular weight of 340.33 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-3-methoxycarbonyl-6-(4-methylphenyl)pyridine-4-sulfonic acid is sourced from PubChem (CID 175136305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).