[5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid

C15H17NO7S2 — CID 20562327

IUPAC[5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid
SMILESCCn1c(O)c(CS(=O)(=O)O)c(C)c(S(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C15H17NO7S2/c1-3-16-14(17)12(9-24(19,20)21)10(2)13(15(16)18)25(22,23)11-7-5-4-6-8-11/h4-8,17H,3,9H2,1-2H3,(H,19,20,21)
InChIKeyNLTWFYWUEKBMHZ-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.10
Rot. Bonds5

About [5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid

[5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid (PubChem CID 20562327) has the molecular formula C15H17NO7S2 and a molecular weight of 387.44 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid
PubChem CID20562327
Molecular FormulaC15H17NO7S2
Molecular Weight387.44 g/mol
Exact Mass387.04
IUPAC Name[5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid
SMILESCCn1c(O)c(CS(=O)(=O)O)c(C)c(S(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C15H17NO7S2/c1-3-16-14(17)12(9-24(19,20)21)10(2)13(15(16)18)25(22,23)11-7-5-4-6-8-11/h4-8,17H,3,9H2,1-2H3,(H,19,20,21)
InChIKeyNLTWFYWUEKBMHZ-UHFFFAOYSA-N
XLogP1.10
TPSA130.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid?
The IUPAC name of [5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid (CID 20562327) is [5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid.
What is the SMILES notation for [5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid?
The canonical SMILES for [5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid is CCn1c(O)c(CS(=O)(=O)O)c(C)c(S(=O)(=O)c2ccccc2)c1=O.
What is the InChIKey of [5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid?
The InChIKey is NLTWFYWUEKBMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7S2/c1-3-16-14(17)12(9-24(19,20)21)10(2)13(15(16)18)25(22,23)11-7-5-4-6-8-11/h4-8,17H,3,9H2,1-2H3,(H,19,20,21).
What are the key properties of [5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid?
[5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid has a molecular weight of 387.44 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methanesulfonic acid is sourced from PubChem (CID 20562327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).