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

C22H21N5O4S — CID 53080646

IUPAC5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methyl-N-(5-methyl-2-pyridinyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(-c3ccc(=O)n(-c4c(C)noc4C)n3)ccc2C)nc1
InChIInChI=1S/C22H21N5O4S/c1-13-5-9-20(23-12-13)26-32(29,30)19-11-17(7-6-14(19)2)18-8-10-21(28)27(24-18)22-15(3)25-31-16(22)4/h5-12H,1-4H3,(H,23,26)
InChIKeyVBZYCDAYNDYZKT-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.32
Rot. Bonds5

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

5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methyl-N-(5-methyl-2-pyridinyl)benzenesulfonamide (PubChem CID 53080646) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methyl-N-(5-methyl-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methyl-N-(5-methyl-2-pyridinyl)benzenesulfonamide
PubChem CID53080646
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methyl-N-(5-methyl-2-pyridinyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(-c3ccc(=O)n(-c4c(C)noc4C)n3)ccc2C)nc1
InChIInChI=1S/C22H21N5O4S/c1-13-5-9-20(23-12-13)26-32(29,30)19-11-17(7-6-14(19)2)18-8-10-21(28)27(24-18)22-15(3)25-31-16(22)4/h5-12H,1-4H3,(H,23,26)
InChIKeyVBZYCDAYNDYZKT-UHFFFAOYSA-N
XLogP3.32
TPSA119.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.32
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]-2-methyl-N-(5-methyl-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methyl-N-(5-methyl-2-pyridinyl)benzenesulfonamide (CID 53080646) is 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methyl-N-(5-methyl-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methyl-N-(5-methyl-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methyl-N-(5-methyl-2-pyridinyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc(-c3ccc(=O)n(-c4c(C)noc4C)n3)ccc2C)nc1.
What is the InChIKey of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methyl-N-(5-methyl-2-pyridinyl)benzenesulfonamide?
The InChIKey is VBZYCDAYNDYZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-13-5-9-20(23-12-13)26-32(29,30)19-11-17(7-6-14(19)2)18-8-10-21(28)27(24-18)22-15(3)25-31-16(22)4/h5-12H,1-4H3,(H,23,26).
What are the key properties of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methyl-N-(5-methyl-2-pyridinyl)benzenesulfonamide?
5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methyl-N-(5-methyl-2-pyridinyl)benzenesulfonamide has a molecular weight of 451.51 g/mol, XLogP of 3.32, 5 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]-2-methyl-N-(5-methyl-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 53080646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).