4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide

C16H10Cl2N4O5S — CID 31672101

IUPAC4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H10Cl2N4O5S/c17-14-9-19-21(16(23)15(14)18)11-4-6-13(7-5-11)28(26,27)20-10-2-1-3-12(8-10)22(24)25/h1-9,20H
InChIKeyKHRYFZRCMOUAHH-UHFFFAOYSA-N
MW441.25 g/mol
LogP3.25
Rot. Bonds5

About 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide

4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide (PubChem CID 31672101) has the molecular formula C16H10Cl2N4O5S and a molecular weight of 441.25 g/mol. Its IUPAC name is 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide
PubChem CID31672101
Molecular FormulaC16H10Cl2N4O5S
Molecular Weight441.25 g/mol
Exact Mass439.97
IUPAC Name4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H10Cl2N4O5S/c17-14-9-19-21(16(23)15(14)18)11-4-6-13(7-5-11)28(26,27)20-10-2-1-3-12(8-10)22(24)25/h1-9,20H
InChIKeyKHRYFZRCMOUAHH-UHFFFAOYSA-N
XLogP3.25
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]benzamide
CID 24662736
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-ethoxyphenyl)benzenesulfonamide
CID 60534205
N-(4-chloro-2-fluorophenyl)-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide
CID 24662160
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
methyl 5-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-1H-indazole-3-carboxylate
CID 55567750
(3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39323493
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
N-(3-chlorophenyl)-4-nitrobenzenesulfonamide
CID 2302993
2-chloro-N-(3-nitrophenyl)-5-[(3-nitrophenyl)sulfamoyl]benzamide
CID 3092265
6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 24662760
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
CID 89107790
CID 89107790

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide (CID 31672101) is 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide is O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide?
The InChIKey is KHRYFZRCMOUAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N4O5S/c17-14-9-19-21(16(23)15(14)18)11-4-6-13(7-5-11)28(26,27)20-10-2-1-3-12(8-10)22(24)25/h1-9,20H.
What are the key properties of 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide?
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide has a molecular weight of 441.25 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 31672101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).