6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid

C19H13Cl2N3O7S — CID 24662760

IUPAC6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
SMILESO=C(O)c1cc2c(cc1NS(=O)(=O)c1ccc(-n3ncc(Cl)c(Cl)c3=O)cc1)OCCO2
InChIInChI=1S/C19H13Cl2N3O7S/c20-13-9-22-24(18(25)17(13)21)10-1-3-11(4-2-10)32(28,29)23-14-8-16-15(30-5-6-31-16)7-12(14)19(26)27/h1-4,7-9,23H,5-6H2,(H,26,27)
InChIKeyFSSNBTZGKKAZBZ-UHFFFAOYSA-N
MW498.30 g/mol
LogP2.81
Rot. Bonds5

About 6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid

6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid (PubChem CID 24662760) has the molecular formula C19H13Cl2N3O7S and a molecular weight of 498.30 g/mol. Its IUPAC name is 6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
PubChem CID24662760
Molecular FormulaC19H13Cl2N3O7S
Molecular Weight498.30 g/mol
Exact Mass496.99
IUPAC Name6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
SMILESO=C(O)c1cc2c(cc1NS(=O)(=O)c1ccc(-n3ncc(Cl)c(Cl)c3=O)cc1)OCCO2
InChIInChI=1S/C19H13Cl2N3O7S/c20-13-9-22-24(18(25)17(13)21)10-1-3-11(4-2-10)32(28,29)23-14-8-16-15(30-5-6-31-16)7-12(14)19(26)27/h1-4,7-9,23H,5-6H2,(H,26,27)
InChIKeyFSSNBTZGKKAZBZ-UHFFFAOYSA-N
XLogP2.81
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.30
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid with MolForge

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Related Compounds

2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid
CID 43069586
N-(4-chloro-2-fluorophenyl)-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide
CID 24662160
6-[(3,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 17456779
3-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]benzamide
CID 24662736
6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 18285616
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide
CID 31672101
ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate
CID 31689260
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-pentan-3-ylbenzenesulfonamide
CID 46556556
7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 22110289
methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate
CID 55938589
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 55681994
methyl 5-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-1H-indazole-3-carboxylate
CID 55567750

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
The IUPAC name of 6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid (CID 24662760) is 6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid.
What is the SMILES notation for 6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
The canonical SMILES for 6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid is O=C(O)c1cc2c(cc1NS(=O)(=O)c1ccc(-n3ncc(Cl)c(Cl)c3=O)cc1)OCCO2.
What is the InChIKey of 6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
The InChIKey is FSSNBTZGKKAZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O7S/c20-13-9-22-24(18(25)17(13)21)10-1-3-11(4-2-10)32(28,29)23-14-8-16-15(30-5-6-31-16)7-12(14)19(26)27/h1-4,7-9,23H,5-6H2,(H,26,27).
What are the key properties of 6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid has a molecular weight of 498.30 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid is sourced from PubChem (CID 24662760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).