N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide

C13H13N3O5S — CID 46523475

IUPACN-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(=O)[nH]n2)c1
InChIInChI=1S/C13H13N3O5S/c1-2-22(20,21)8-3-5-11(17)10(7-8)14-13(19)9-4-6-12(18)16-15-9/h3-7,17H,2H2,1H3,(H,14,19)(H,16,18)
InChIKeyQUWMJXYJXZGCOE-UHFFFAOYSA-N
MW323.33 g/mol
LogP0.52
Rot. Bonds4

About N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide

N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 46523475) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID46523475
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(=O)[nH]n2)c1
InChIInChI=1S/C13H13N3O5S/c1-2-22(20,21)8-3-5-11(17)10(7-8)14-13(19)9-4-6-12(18)16-15-9/h3-7,17H,2H2,1H3,(H,14,19)(H,16,18)
InChIKeyQUWMJXYJXZGCOE-UHFFFAOYSA-N
XLogP0.52
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide (CID 46523475) is N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(=O)[nH]n2)c1.
What is the InChIKey of N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is QUWMJXYJXZGCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-2-22(20,21)8-3-5-11(17)10(7-8)14-13(19)9-4-6-12(18)16-15-9/h3-7,17H,2H2,1H3,(H,14,19)(H,16,18).
What are the key properties of N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide?
N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 323.33 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 46523475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).