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

C23H21FN4O5S — CID 53080792

IUPAC5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)NCc1ccc(F)cc1
InChIInChI=1S/C23H21FN4O5S/c1-14-23(15(2)33-27-14)28-22(29)11-9-19(26-28)17-6-10-20(32-3)21(12-17)34(30,31)25-13-16-4-7-18(24)8-5-16/h4-12,25H,13H2,1-3H3
InChIKeyRPEHASQLTUWRQD-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.13
Rot. Bonds7

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

5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide (PubChem CID 53080792) has the molecular formula C23H21FN4O5S and a molecular weight of 484.51 g/mol. Its IUPAC name is 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
PubChem CID53080792
Molecular FormulaC23H21FN4O5S
Molecular Weight484.51 g/mol
Exact Mass484.12
IUPAC Name5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)NCc1ccc(F)cc1
InChIInChI=1S/C23H21FN4O5S/c1-14-23(15(2)33-27-14)28-22(29)11-9-19(26-28)17-6-10-20(32-3)21(12-17)34(30,31)25-13-16-4-7-18(24)8-5-16/h4-12,25H,13H2,1-3H3
InChIKeyRPEHASQLTUWRQD-UHFFFAOYSA-N
XLogP3.13
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.13
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)methyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide (CID 53080792) is 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]-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)methyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide is COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)NCc1ccc(F)cc1.
What is the InChIKey of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide?
The InChIKey is RPEHASQLTUWRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5S/c1-14-23(15(2)33-27-14)28-22(29)11-9-19(26-28)17-6-10-20(32-3)21(12-17)34(30,31)25-13-16-4-7-18(24)8-5-16/h4-12,25H,13H2,1-3H3.
What are the key properties of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide?
5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide has a molecular weight of 484.51 g/mol, XLogP of 3.13, 7 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)methyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 53080792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).