2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid

C18H13Cl2N3O5S — CID 43069586

IUPAC2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C18H13Cl2N3O5S/c1-10-3-2-4-13(18(25)26)16(10)22-29(27,28)12-7-5-11(6-8-12)23-17(24)15(20)14(19)9-21-23/h2-9,22H,1H3,(H,25,26)
InChIKeyZEJXWOQLYRMGFB-UHFFFAOYSA-N
MW454.29 g/mol
LogP3.35
Rot. Bonds5

About 2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid

2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid (PubChem CID 43069586) has the molecular formula C18H13Cl2N3O5S and a molecular weight of 454.29 g/mol. Its IUPAC name is 2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid
PubChem CID43069586
Molecular FormulaC18H13Cl2N3O5S
Molecular Weight454.29 g/mol
Exact Mass453.00
IUPAC Name2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C18H13Cl2N3O5S/c1-10-3-2-4-13(18(25)26)16(10)22-29(27,28)12-7-5-11(6-8-12)23-17(24)15(20)14(19)9-21-23/h2-9,22H,1H3,(H,25,26)
InChIKeyZEJXWOQLYRMGFB-UHFFFAOYSA-N
XLogP3.35
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 24662760
3-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]benzamide
CID 24662736
3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid
CID 43069587
ethyl N-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]carbamate
CID 31689260
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide
CID 31672101
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-ethoxyphenyl)benzenesulfonamide
CID 60534205
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-pentan-3-ylbenzenesulfonamide
CID 46556556
N-(4-chloro-2-fluorophenyl)-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide
CID 24662160
methyl (2S)-2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbutanoate
CID 55938589
2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid
CID 43069593
3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid
CID 39839388
ethyl 4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]butanoate
CID 43053510

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid (CID 43069586) is 2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1.
What is the InChIKey of 2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid?
The InChIKey is ZEJXWOQLYRMGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O5S/c1-10-3-2-4-13(18(25)26)16(10)22-29(27,28)12-7-5-11(6-8-12)23-17(24)15(20)14(19)9-21-23/h2-9,22H,1H3,(H,25,26).
What are the key properties of 2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid?
2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid has a molecular weight of 454.29 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid is sourced from PubChem (CID 43069586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).