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

C22H19ClN4O5S — CID 53080748

IUPACN-(3-chlorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H19ClN4O5S/c1-13-22(14(2)32-25-13)27-21(28)10-8-18(24-27)15-7-9-19(31-3)20(11-15)33(29,30)26-17-6-4-5-16(23)12-17/h4-12,26H,1-3H3
InChIKeyLJCLYHPWQJDZIY-UHFFFAOYSA-N
MW486.94 g/mol
LogP3.97
Rot. Bonds6

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

N-(3-chlorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide (PubChem CID 53080748) has the molecular formula C22H19ClN4O5S and a molecular weight of 486.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide
PubChem CID53080748
Molecular FormulaC22H19ClN4O5S
Molecular Weight486.94 g/mol
Exact Mass486.08
IUPAC NameN-(3-chlorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H19ClN4O5S/c1-13-22(14(2)32-25-13)27-21(28)10-8-18(24-27)15-7-9-19(31-3)20(11-15)33(29,30)26-17-6-4-5-16(23)12-17/h4-12,26H,1-3H3
InChIKeyLJCLYHPWQJDZIY-UHFFFAOYSA-N
XLogP3.97
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-(3-chlorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide (CID 53080748) is N-(3-chlorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide is COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide?
The InChIKey is LJCLYHPWQJDZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5S/c1-13-22(14(2)32-25-13)27-21(28)10-8-18(24-27)15-7-9-19(31-3)20(11-15)33(29,30)26-17-6-4-5-16(23)12-17/h4-12,26H,1-3H3.
What are the key properties of N-(3-chlorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide?
N-(3-chlorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide has a molecular weight of 486.94 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 53080748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).