4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide

C12H12ClN3O3S — CID 116787510

IUPAC4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESO=c1ccc(NS(=O)(=O)c2ccc(CCCl)cc2)n[nH]1
InChIInChI=1S/C12H12ClN3O3S/c13-8-7-9-1-3-10(4-2-9)20(18,19)16-11-5-6-12(17)15-14-11/h1-6H,7-8H2,(H,14,16)(H,15,17)
InChIKeyLVERYFRTDPFLAE-UHFFFAOYSA-N
MW313.77 g/mol
LogP1.35
Rot. Bonds5

About 4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide

4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (PubChem CID 116787510) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
PubChem CID116787510
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESO=c1ccc(NS(=O)(=O)c2ccc(CCCl)cc2)n[nH]1
InChIInChI=1S/C12H12ClN3O3S/c13-8-7-9-1-3-10(4-2-9)20(18,19)16-11-5-6-12(17)15-14-11/h1-6H,7-8H2,(H,14,16)(H,15,17)
InChIKeyLVERYFRTDPFLAE-UHFFFAOYSA-N
XLogP1.35
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminopropyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 106081762
4-(aminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 116786577
4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 116787704
N-(5-bromo-6-methyl-2-pyridinyl)-4-(2-chloroethyl)benzenesulfonamide
CID 79041281
4-(2-chloroethyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 28719509
4-(2-chloroethyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 43662747
4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide
CID 103943864
4-(2-chloroethyl)-N-(4-ethylphenyl)benzenesulfonamide
CID 28719478
5-chloro-6-hydrazinyl-N-(6-oxo-1H-pyridazin-3-yl)pyridine-3-sulfonamide
CID 116787309
N-(5-ethyl-1H-pyrazol-3-yl)-4-propylbenzenesulfonamide
CID 115701449
5-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)thiophene-3-sulfonamide
CID 106081746
2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide
CID 106920403

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (CID 116787510) is 4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is O=c1ccc(NS(=O)(=O)c2ccc(CCCl)cc2)n[nH]1.
What is the InChIKey of 4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The InChIKey is LVERYFRTDPFLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c13-8-7-9-1-3-10(4-2-9)20(18,19)16-11-5-6-12(17)15-14-11/h1-6H,7-8H2,(H,14,16)(H,15,17).
What are the key properties of 4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide has a molecular weight of 313.77 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 116787510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).