4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide

C17H17N3O4S — CID 135894397

IUPAC4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide
SMILESCc1cc(O)ccc1C1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)CC1
InChIInChI=1S/C17H17N3O4S/c1-11-10-13(21)4-7-15(11)16-8-9-17(22)20(19-16)12-2-5-14(6-3-12)25(18,23)24/h2-7,10,21H,8-9H2,1H3,(H2,18,23,24)
InChIKeyXHOPWRARKOAGEK-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.88
Rot. Bonds3

About 4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide

4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide (PubChem CID 135894397) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide
PubChem CID135894397
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide
SMILESCc1cc(O)ccc1C1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)CC1
InChIInChI=1S/C17H17N3O4S/c1-11-10-13(21)4-7-15(11)16-8-9-17(22)20(19-16)12-2-5-14(6-3-12)25(18,23)24/h2-7,10,21H,8-9H2,1H3,(H2,18,23,24)
InChIKeyXHOPWRARKOAGEK-UHFFFAOYSA-N
XLogP1.88
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide (CID 135894397) is 4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide is Cc1cc(O)ccc1C1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)CC1.
What is the InChIKey of 4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide?
The InChIKey is XHOPWRARKOAGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-11-10-13(21)4-7-15(11)16-8-9-17(22)20(19-16)12-2-5-14(6-3-12)25(18,23)24/h2-7,10,21H,8-9H2,1H3,(H2,18,23,24).
What are the key properties of 4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide?
4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide has a molecular weight of 359.41 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxy-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 135894397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).