4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid

C13H11ClN2O4S — CID 160901776

IUPAC4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid
SMILESCS(=O)(=O)N(c1cccc(Cl)c1)c1ccnc(C(=O)O)c1
InChIInChI=1S/C13H11ClN2O4S/c1-21(19,20)16(10-4-2-3-9(14)7-10)11-5-6-15-12(8-11)13(17)18/h2-8H,1H3,(H,17,18)
InChIKeyQPONCTFZLDWLKK-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.53
Rot. Bonds4

About 4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid

4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid (PubChem CID 160901776) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid
PubChem CID160901776
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid
SMILESCS(=O)(=O)N(c1cccc(Cl)c1)c1ccnc(C(=O)O)c1
InChIInChI=1S/C13H11ClN2O4S/c1-21(19,20)16(10-4-2-3-9(14)7-10)11-5-6-15-12(8-11)13(17)18/h2-8H,1H3,(H,17,18)
InChIKeyQPONCTFZLDWLKK-UHFFFAOYSA-N
XLogP2.53
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[methyl(methylsulfonyl)amino]pyridine-2-carboxylic acid
CID 2052732
4-chloropyridine-2-carboxylic acid;dihydrochloride
CID 174449778
(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoic acid
CID 7393703
4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid
CID 53224214
4-[(5-chlorothiophen-2-yl)sulfonyl-ethylamino]pyridine-2-carboxylic acid
CID 5263720
4-[(3-chlorophenyl)methylamino]pyridine-2-carboxylic acid
CID 62533427
4-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate
CID 2052731
2-(3-chloro-N-methylsulfonylanilino)-N,N-dimethylacetamide
CID 846764
(2R)-2-(3-chloro-N-methylsulfonylanilino)propanamide
CID 7393668
(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate
CID 7393700
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N,N-dimethylpropanamide
CID 40635196
1-(3-chlorophenyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]urea
CID 2224615

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid?
The IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid (CID 160901776) is 4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid is CS(=O)(=O)N(c1cccc(Cl)c1)c1ccnc(C(=O)O)c1.
What is the InChIKey of 4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid?
The InChIKey is QPONCTFZLDWLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-21(19,20)16(10-4-2-3-9(14)7-10)11-5-6-15-12(8-11)13(17)18/h2-8H,1H3,(H,17,18).
What are the key properties of 4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid?
4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid has a molecular weight of 326.76 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-N-methylsulfonylanilino)pyridine-2-carboxylic acid is sourced from PubChem (CID 160901776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).