5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide

C22H19FN4O5S — CID 53080762

IUPAC5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H19FN4O5S/c1-13-22(14(2)32-25-13)27-21(28)11-9-18(24-27)15-4-10-19(31-3)20(12-15)33(29,30)26-17-7-5-16(23)6-8-17/h4-12,26H,1-3H3
InChIKeyPBFXSBOZVMDBQR-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.45
Rot. Bonds6

About 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide

5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide (PubChem CID 53080762) has the molecular formula C22H19FN4O5S and a molecular weight of 470.48 g/mol. Its IUPAC name is 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
PubChem CID53080762
Molecular FormulaC22H19FN4O5S
Molecular Weight470.48 g/mol
Exact Mass470.11
IUPAC Name5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H19FN4O5S/c1-13-22(14(2)32-25-13)27-21(28)11-9-18(24-27)15-4-10-19(31-3)20(12-15)33(29,30)26-17-7-5-16(23)6-8-17/h4-12,26H,1-3H3
InChIKeyPBFXSBOZVMDBQR-UHFFFAOYSA-N
XLogP3.45
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide (CID 53080762) is 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide is COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)Nc1ccc(F)cc1.
What is the InChIKey of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide?
The InChIKey is PBFXSBOZVMDBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5S/c1-13-22(14(2)32-25-13)27-21(28)11-9-18(24-27)15-4-10-19(31-3)20(12-15)33(29,30)26-17-7-5-16(23)6-8-17/h4-12,26H,1-3H3.
What are the key properties of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide?
5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide has a molecular weight of 470.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 53080762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).