(1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid

C14H14N2O6S — CID 20562292

IUPAC(1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid
SMILESNC(=O)c1c(CS(=O)(=O)O)cc(=O)n(Cc2ccccc2)c1O
InChIInChI=1S/C14H14N2O6S/c15-13(18)12-10(8-23(20,21)22)6-11(17)16(14(12)19)7-9-4-2-1-3-5-9/h1-6,19H,7-8H2,(H2,15,18)(H,20,21,22)
InChIKeyWFRBDTBNSWSTJA-UHFFFAOYSA-N
MW338.34 g/mol
LogP0.09
Rot. Bonds5

About (1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid

(1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid (PubChem CID 20562292) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is (1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid.

Molecular Properties

Compound Name(1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid
PubChem CID20562292
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Name(1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid
SMILESNC(=O)c1c(CS(=O)(=O)O)cc(=O)n(Cc2ccccc2)c1O
InChIInChI=1S/C14H14N2O6S/c15-13(18)12-10(8-23(20,21)22)6-11(17)16(14(12)19)7-9-4-2-1-3-5-9/h1-6,19H,7-8H2,(H2,15,18)(H,20,21,22)
InChIKeyWFRBDTBNSWSTJA-UHFFFAOYSA-N
XLogP0.09
TPSA139.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 50.09
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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Related Compounds

2-(Benzoylamino)ethanesulfonic acid
CID 4369508
Benzenesulfonic acid, 4-[2-[3-(aminocarbonyl)-6-hydroxy-4-methyl-2-oxo-1(2H)-pyridinyl]ethyl]-
CID 116936
6-Hydroxy-4-methyl-2-oxo-1-benzylhydropyridine-3-carboxamide
CID 3620214
3-Benzamidopropane-1-sulfonic acid
CID 9899589
1-Benzoylpiperidine-4-sulfonic acid
CID 19794472
3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid
CID 21396873
2-Hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid
CID 22415273
2-Hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-6-oxopyridine-3-carboxamide
CID 23338664
(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid
CID 54008981
2-[4-Aminobutanoyl(benzoyl)amino]ethanesulfonic acid
CID 54100448
2-[Benzoyl(2-sulfoethyl)amino]ethanesulfonic acid
CID 57086682
2-[Benzoyl(ethyl)amino]ethanesulfonic acid
CID 57306740

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid?
The IUPAC name of (1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid (CID 20562292) is (1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid.
What is the SMILES notation for (1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid?
The canonical SMILES for (1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid is NC(=O)c1c(CS(=O)(=O)O)cc(=O)n(Cc2ccccc2)c1O.
What is the InChIKey of (1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid?
The InChIKey is WFRBDTBNSWSTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c15-13(18)12-10(8-23(20,21)22)6-11(17)16(14(12)19)7-9-4-2-1-3-5-9/h1-6,19H,7-8H2,(H2,15,18)(H,20,21,22).
What are the key properties of (1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid?
(1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid has a molecular weight of 338.34 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid is sourced from PubChem (CID 20562292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).