4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid

C14H13ClN2O5S — CID 151134828

IUPAC4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid
SMILESCc1ccc(-c2cc(N)c(Cl)c(C(=O)O)n2)cc1CS(=O)(=O)O
InChIInChI=1S/C14H13ClN2O5S/c1-7-2-3-8(4-9(7)6-23(20,21)22)11-5-10(16)12(15)13(17-11)14(18)19/h2-5H,6H2,1H3,(H2,16,17)(H,18,19)(H,20,21,22)
InChIKeyMUZKVQVXUZPJDN-UHFFFAOYSA-N
MW356.79 g/mol
LogP2.38
Rot. Bonds4

About 4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid

4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid (PubChem CID 151134828) has the molecular formula C14H13ClN2O5S and a molecular weight of 356.79 g/mol. Its IUPAC name is 4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid
PubChem CID151134828
Molecular FormulaC14H13ClN2O5S
Molecular Weight356.79 g/mol
Exact Mass356.02
IUPAC Name4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid
SMILESCc1ccc(-c2cc(N)c(Cl)c(C(=O)O)n2)cc1CS(=O)(=O)O
InChIInChI=1S/C14H13ClN2O5S/c1-7-2-3-8(4-9(7)6-23(20,21)22)11-5-10(16)12(15)13(17-11)14(18)19/h2-5H,6H2,1H3,(H2,16,17)(H,18,19)(H,20,21,22)
InChIKeyMUZKVQVXUZPJDN-UHFFFAOYSA-N
XLogP2.38
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-chloro-6-(4-chloro-3-fluorophenyl)pyridine-2-carboxylic acid
CID 22677438
4-amino-3-chloro-6-(6-chloro-3-pyridinyl)pyridine-2-carboxylic acid
CID 22677268
methyl 4-amino-3-chloro-6-(3,4-dimethylphenyl)pyridine-2-carboxylate
CID 22677522
4-amino-3-chloro-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 22677423
4-amino-3-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxylic acid
CID 123931312
4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid
CID 68598493
4-amino-3-chloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 90440337
4-amino-3-chloro-6-(5-chloro-2-fluoro-4-methylphenyl)pyridine-2-carboxylic acid
CID 22677524
4-amino-3-chloro-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyridine-2-carboxylic acid
CID 174443473
methyl 4-amino-3-chloro-6-[4-chloro-3-(methoxymethyl)phenyl]pyridine-2-carboxylate
CID 22677487
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylphenyl)pyridine-2-carboxylic acid
CID 67420246
4-amino-3-chloro-6-(2,4-difluoro-3-methylphenyl)pyridine-2-carboxylic acid
CID 68598483

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid (CID 151134828) is 4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid is Cc1ccc(-c2cc(N)c(Cl)c(C(=O)O)n2)cc1CS(=O)(=O)O.
What is the InChIKey of 4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid?
The InChIKey is MUZKVQVXUZPJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5S/c1-7-2-3-8(4-9(7)6-23(20,21)22)11-5-10(16)12(15)13(17-11)14(18)19/h2-5H,6H2,1H3,(H2,16,17)(H,18,19)(H,20,21,22).
What are the key properties of 4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid?
4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid has a molecular weight of 356.79 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-6-[4-methyl-3-(sulfomethyl)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 151134828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).