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

C21H19N5O5S — CID 53080743

IUPAC5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-pyridin-3-ylbenzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)Nc1cccnc1
InChIInChI=1S/C21H19N5O5S/c1-13-21(14(2)31-24-13)26-20(27)9-7-17(23-26)15-6-8-18(30-3)19(11-15)32(28,29)25-16-5-4-10-22-12-16/h4-12,25H,1-3H3
InChIKeyQHVPAOKEQNDAEN-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.71
Rot. Bonds6

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

5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-pyridin-3-ylbenzenesulfonamide (PubChem CID 53080743) has the molecular formula C21H19N5O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-pyridin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-pyridin-3-ylbenzenesulfonamide
PubChem CID53080743
Molecular FormulaC21H19N5O5S
Molecular Weight453.48 g/mol
Exact Mass453.11
IUPAC Name5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-pyridin-3-ylbenzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)Nc1cccnc1
InChIInChI=1S/C21H19N5O5S/c1-13-21(14(2)31-24-13)26-20(27)9-7-17(23-26)15-6-8-18(30-3)19(11-15)32(28,29)25-16-5-4-10-22-12-16/h4-12,25H,1-3H3
InChIKeyQHVPAOKEQNDAEN-UHFFFAOYSA-N
XLogP2.71
TPSA129.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.71
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-3-ylbenzenesulfonamide?
The IUPAC name of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-pyridin-3-ylbenzenesulfonamide (CID 53080743) is 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-pyridin-3-ylbenzenesulfonamide.
What is the SMILES notation for 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-pyridin-3-ylbenzenesulfonamide?
The canonical SMILES for 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-pyridin-3-ylbenzenesulfonamide is COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)Nc1cccnc1.
What is the InChIKey of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-pyridin-3-ylbenzenesulfonamide?
The InChIKey is QHVPAOKEQNDAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S/c1-13-21(14(2)31-24-13)26-20(27)9-7-17(23-26)15-6-8-18(30-3)19(11-15)32(28,29)25-16-5-4-10-22-12-16/h4-12,25H,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-3-ylbenzenesulfonamide?
5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxy-N-pyridin-3-ylbenzenesulfonamide has a molecular weight of 453.48 g/mol, XLogP of 2.71, 6 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-3-ylbenzenesulfonamide is sourced from PubChem (CID 53080743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).