4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid

C20H19N3O5S — CID 71541962

IUPAC4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid
SMILESCCS(=O)(=O)Nc1cccc(-c2cc(=O)n(-c3ccc(C(=O)O)cc3)nc2C)c1
InChIInChI=1S/C20H19N3O5S/c1-3-29(27,28)22-16-6-4-5-15(11-16)18-12-19(24)23(21-13(18)2)17-9-7-14(8-10-17)20(25)26/h4-12,22H,3H2,1-2H3,(H,25,26)
InChIKeyWGPIZRPYTQZPAG-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.67
Rot. Bonds6

About 4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid

4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid (PubChem CID 71541962) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid
PubChem CID71541962
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid
SMILESCCS(=O)(=O)Nc1cccc(-c2cc(=O)n(-c3ccc(C(=O)O)cc3)nc2C)c1
InChIInChI=1S/C20H19N3O5S/c1-3-29(27,28)22-16-6-4-5-15(11-16)18-12-19(24)23(21-13(18)2)17-9-7-14(8-10-17)20(25)26/h4-12,22H,3H2,1-2H3,(H,25,26)
InChIKeyWGPIZRPYTQZPAG-UHFFFAOYSA-N
XLogP2.67
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[1-(3,5-difluorophenyl)-3-methyl-6-oxopyridazin-4-yl]phenyl]ethanesulfonamide
CID 71543079
4-fluoro-N-[3-[3-methyl-6-oxo-1-[4-(trifluoromethyl)phenyl]pyridazin-4-yl]phenyl]benzamide
CID 71542537
N-[3-(1,5-dimethyl-4-oxopyridazin-3-yl)phenyl]ethanesulfonamide
CID 172747956
N-[5-[3-(ethylsulfonylamino)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 56680304
N-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528887
N-[3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-8-yl)phenyl]ethanesulfonamide
CID 91419391
N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]ethanesulfonamide
CID 18756437
4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid
CID 53211818
3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833726
4-(4-acetamido-3,5-dimethylpyrazol-1-yl)benzoic acid
CID 50887848
4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid
CID 43362486
tert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate
CID 67890632

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid (CID 71541962) is 4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid is CCS(=O)(=O)Nc1cccc(-c2cc(=O)n(-c3ccc(C(=O)O)cc3)nc2C)c1.
What is the InChIKey of 4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid?
The InChIKey is WGPIZRPYTQZPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-3-29(27,28)22-16-6-4-5-15(11-16)18-12-19(24)23(21-13(18)2)17-9-7-14(8-10-17)20(25)26/h4-12,22H,3H2,1-2H3,(H,25,26).
What are the key properties of 4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid?
4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid has a molecular weight of 413.46 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(ethylsulfonylamino)phenyl]-3-methyl-6-oxopyridazin-1-yl]benzoic acid is sourced from PubChem (CID 71541962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).