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

C23H21FN4O5S — CID 53080799

IUPAC5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(3-fluoro-4-methylphenyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C23H21FN4O5S/c1-13-5-7-17(12-18(13)24)27-34(30,31)21-11-16(6-9-20(21)32-4)19-8-10-22(29)28(25-19)23-14(2)26-33-15(23)3/h5-12,27H,1-4H3
InChIKeyROFSGAMSMZEBPX-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.76
Rot. Bonds6

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

5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(3-fluoro-4-methylphenyl)-2-methoxybenzenesulfonamide (PubChem CID 53080799) 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-(3-fluoro-4-methylphenyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(3-fluoro-4-methylphenyl)-2-methoxybenzenesulfonamide
PubChem CID53080799
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-(3-fluoro-4-methylphenyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C23H21FN4O5S/c1-13-5-7-17(12-18(13)24)27-34(30,31)21-11-16(6-9-20(21)32-4)19-8-10-22(29)28(25-19)23-14(2)26-33-15(23)3/h5-12,27H,1-4H3
InChIKeyROFSGAMSMZEBPX-UHFFFAOYSA-N
XLogP3.76
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.76
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-(3-fluoro-4-methylphenyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(3-fluoro-4-methylphenyl)-2-methoxybenzenesulfonamide (CID 53080799) is 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(3-fluoro-4-methylphenyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(3-fluoro-4-methylphenyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(3-fluoro-4-methylphenyl)-2-methoxybenzenesulfonamide is COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)Nc1ccc(C)c(F)c1.
What is the InChIKey of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(3-fluoro-4-methylphenyl)-2-methoxybenzenesulfonamide?
The InChIKey is ROFSGAMSMZEBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5S/c1-13-5-7-17(12-18(13)24)27-34(30,31)21-11-16(6-9-20(21)32-4)19-8-10-22(29)28(25-19)23-14(2)26-33-15(23)3/h5-12,27H,1-4H3.
What are the key properties of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(3-fluoro-4-methylphenyl)-2-methoxybenzenesulfonamide?
5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(3-fluoro-4-methylphenyl)-2-methoxybenzenesulfonamide has a molecular weight of 484.51 g/mol, XLogP of 3.76, 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-(3-fluoro-4-methylphenyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 53080799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).