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

C22H18F2N4O5S — CID 53080801

IUPACN-(3,4-difluorophenyl)-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)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H18F2N4O5S/c1-12-22(13(2)33-26-12)28-21(29)9-7-18(25-28)14-4-8-19(32-3)20(10-14)34(30,31)27-15-5-6-16(23)17(24)11-15/h4-11,27H,1-3H3
InChIKeyRWALJUUAGRZLHO-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.59
Rot. Bonds6

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

N-(3,4-difluorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide (PubChem CID 53080801) has the molecular formula C22H18F2N4O5S and a molecular weight of 488.47 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide
PubChem CID53080801
Molecular FormulaC22H18F2N4O5S
Molecular Weight488.47 g/mol
Exact Mass488.10
IUPAC NameN-(3,4-difluorophenyl)-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)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H18F2N4O5S/c1-12-22(13(2)33-26-12)28-21(29)9-7-18(25-28)14-4-8-19(32-3)20(10-14)34(30,31)27-15-5-6-16(23)17(24)11-15/h4-11,27H,1-3H3
InChIKeyRWALJUUAGRZLHO-UHFFFAOYSA-N
XLogP3.59
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-(3,4-difluorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide (CID 53080801) is N-(3,4-difluorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-(3,4-difluorophenyl)-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)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide?
The InChIKey is RWALJUUAGRZLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O5S/c1-12-22(13(2)33-26-12)28-21(29)9-7-18(25-28)14-4-8-19(32-3)20(10-14)34(30,31)27-15-5-6-16(23)17(24)11-15/h4-11,27H,1-3H3.
What are the key properties of N-(3,4-difluorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide?
N-(3,4-difluorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide has a molecular weight of 488.47 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 53080801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).