5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide

C22H21N5O5S — CID 53198946

IUPAC5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C22H21N5O5S/c1-14-22(15(2)32-26-14)27-21(28)10-8-18(25-27)16-7-9-19(31-3)20(12-16)33(29,30)24-13-17-6-4-5-11-23-17/h4-12,24H,13H2,1-3H3
InChIKeyLNTDKFAJVZHYCC-UHFFFAOYSA-N
MW467.51 g/mol
LogP2.39
Rot. Bonds7

About 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide

5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 53198946) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID53198946
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC Name5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C22H21N5O5S/c1-14-22(15(2)32-26-14)27-21(28)10-8-18(25-27)16-7-9-19(31-3)20(12-16)33(29,30)24-13-17-6-4-5-11-23-17/h4-12,24H,13H2,1-3H3
InChIKeyLNTDKFAJVZHYCC-UHFFFAOYSA-N
XLogP2.39
TPSA129.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 53198946) is 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide is COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)NCc1ccccn1.
What is the InChIKey of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is LNTDKFAJVZHYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-14-22(15(2)32-26-14)27-21(28)10-8-18(25-27)16-7-9-19(31-3)20(12-16)33(29,30)24-13-17-6-4-5-11-23-17/h4-12,24H,13H2,1-3H3.
What are the key properties of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 467.51 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 53198946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).