4-(4-methylanilino)quinoline-3-sulfonic acid

C16H14N2O3S — CID 15306585

IUPAC4-(4-methylanilino)quinoline-3-sulfonic acid
SMILESCc1ccc(Nc2c(S(=O)(=O)O)cnc3ccccc23)cc1
InChIInChI=1S/C16H14N2O3S/c1-11-6-8-12(9-7-11)18-16-13-4-2-3-5-14(13)17-10-15(16)22(19,20)21/h2-10H,1H3,(H,17,18)(H,19,20,21)
InChIKeyXWNTZVWKCJKLFQ-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.53
Rot. Bonds3

About 4-(4-methylanilino)quinoline-3-sulfonic acid

4-(4-methylanilino)quinoline-3-sulfonic acid (PubChem CID 15306585) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-(4-methylanilino)quinoline-3-sulfonic acid.

Molecular Properties

Compound Name4-(4-methylanilino)quinoline-3-sulfonic acid
PubChem CID15306585
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name4-(4-methylanilino)quinoline-3-sulfonic acid
SMILESCc1ccc(Nc2c(S(=O)(=O)O)cnc3ccccc23)cc1
InChIInChI=1S/C16H14N2O3S/c1-11-6-8-12(9-7-11)18-16-13-4-2-3-5-14(13)17-10-15(16)22(19,20)21/h2-10H,1H3,(H,17,18)(H,19,20,21)
InChIKeyXWNTZVWKCJKLFQ-UHFFFAOYSA-N
XLogP3.53
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylanilino)quinoline-3-carbothioamide
CID 43669603
6-methoxy-N-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylquinolin-4-amine
CID 146080934
N-methyl-4-(methylamino)quinoline-3-sulfonamide
CID 10966954
4-(4-carboxyanilino)quinoline-3-carboxylic acid
CID 7719142
N-(4-methylphenyl)-3-[4-[(4-methylphenyl)carbamoyl]quinolin-3-yl]quinoline-4-carboxamide
CID 2297728
4-methyl-N-[4-[(2-methylacridin-9-yl)amino]phenyl]benzenesulfonamide
CID 127036796
1-anilinonaphthalene-2-sulfonic acid
CID 14694055
4-(4-chloroanilino)quinoline-3-carboxylic acid
CID 63537972
ethyl 4-(4-acetamidoanilino)quinoline-3-carboxylate
CID 66715927
N-(4-chlorophenyl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine
CID 16804653
ethyl 2-[4-[(3-aminoquinolin-4-yl)amino]phenyl]acetate
CID 57058432
quinoline-4-sulfonic acid;hydrochloride
CID 174805598

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylanilino)quinoline-3-sulfonic acid?
The IUPAC name of 4-(4-methylanilino)quinoline-3-sulfonic acid (CID 15306585) is 4-(4-methylanilino)quinoline-3-sulfonic acid.
What is the SMILES notation for 4-(4-methylanilino)quinoline-3-sulfonic acid?
The canonical SMILES for 4-(4-methylanilino)quinoline-3-sulfonic acid is Cc1ccc(Nc2c(S(=O)(=O)O)cnc3ccccc23)cc1.
What is the InChIKey of 4-(4-methylanilino)quinoline-3-sulfonic acid?
The InChIKey is XWNTZVWKCJKLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-11-6-8-12(9-7-11)18-16-13-4-2-3-5-14(13)17-10-15(16)22(19,20)21/h2-10H,1H3,(H,17,18)(H,19,20,21).
What are the key properties of 4-(4-methylanilino)quinoline-3-sulfonic acid?
4-(4-methylanilino)quinoline-3-sulfonic acid has a molecular weight of 314.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylanilino)quinoline-3-sulfonic acid is sourced from PubChem (CID 15306585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).