4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid

C13H12N2O6S — CID 88775238

IUPAC4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid
SMILESCc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)c(O)c1C(N)=O
InChIInChI=1S/C13H12N2O6S/c1-7-6-10(16)15(13(18)11(7)12(14)17)8-2-4-9(5-3-8)22(19,20)21/h2-6,18H,1H3,(H2,14,17)(H,19,20,21)
InChIKeyBDKAXCRNTOPWLR-UHFFFAOYSA-N
MW324.31 g/mol
LogP0.20
Rot. Bonds3

About 4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid

4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid (PubChem CID 88775238) has the molecular formula C13H12N2O6S and a molecular weight of 324.31 g/mol. Its IUPAC name is 4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid
PubChem CID88775238
Molecular FormulaC13H12N2O6S
Molecular Weight324.31 g/mol
Exact Mass324.04
IUPAC Name4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid
SMILESCc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)c(O)c1C(N)=O
InChIInChI=1S/C13H12N2O6S/c1-7-6-10(16)15(13(18)11(7)12(14)17)8-2-4-9(5-3-8)22(19,20)21/h2-6,18H,1H3,(H2,14,17)(H,19,20,21)
InChIKeyBDKAXCRNTOPWLR-UHFFFAOYSA-N
XLogP0.20
TPSA139.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid?
The IUPAC name of 4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid (CID 88775238) is 4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid.
What is the SMILES notation for 4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid?
The canonical SMILES for 4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid is Cc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)c(O)c1C(N)=O.
What is the InChIKey of 4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid?
The InChIKey is BDKAXCRNTOPWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6S/c1-7-6-10(16)15(13(18)11(7)12(14)17)8-2-4-9(5-3-8)22(19,20)21/h2-6,18H,1H3,(H2,14,17)(H,19,20,21).
What are the key properties of 4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid?
4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid has a molecular weight of 324.31 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)benzenesulfonic acid is sourced from PubChem (CID 88775238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).