2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide

C20H16ClF4N3O3S — CID 145266802

IUPAC2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C20H16ClF4N3O3S/c1-3-28(12-7-5-4-6-8-12)32(30,31)17-9-13(15(22)10-14(17)21)19-16(29)11-18(20(23,24)25)27(2)26-19/h4-11H,3H2,1-2H3
InChIKeyQKBPYUFKTICILO-UHFFFAOYSA-N
MW489.88 g/mol
LogP4.47
Rot. Bonds5

About 2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide

2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide (PubChem CID 145266802) has the molecular formula C20H16ClF4N3O3S and a molecular weight of 489.88 g/mol. Its IUPAC name is 2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide
PubChem CID145266802
Molecular FormulaC20H16ClF4N3O3S
Molecular Weight489.88 g/mol
Exact Mass489.05
IUPAC Name2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C20H16ClF4N3O3S/c1-3-28(12-7-5-4-6-8-12)32(30,31)17-9-13(15(22)10-14(17)21)19-16(29)11-18(20(23,24)25)27(2)26-19/h4-11H,3H2,1-2H3
InChIKeyQKBPYUFKTICILO-UHFFFAOYSA-N
XLogP4.47
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.88
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
CID 145266943
2-chloro-N-(4-chlorophenyl)-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonamide
CID 145267136
2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
CID 145267104
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride
CID 145267038
methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate
CID 145267015
N-[4-fluoro-2-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 147441614
3,4-dichloro-N-ethyl-N-phenylbenzenesulfonamide
CID 2234505
N-ethyl-N-(3-methylphenyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
CID 68656573
2,4-dichloro-5-[ethyl(phenyl)sulfamoyl]-N-methyl-N-phenylbenzamide
CID 34495212
3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 162598668
4-bromo-2,6-dichloro-N-ethyl-N-phenylbenzenesulfonamide
CID 60639715
N-[4-chloro-3-[ethyl(phenyl)sulfamoyl]phenyl]-2,5-difluorobenzamide
CID 43030093

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide (CID 145266802) is 2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(F)cc1Cl.
What is the InChIKey of 2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide?
The InChIKey is QKBPYUFKTICILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N3O3S/c1-3-28(12-7-5-4-6-8-12)32(30,31)17-9-13(15(22)10-14(17)21)19-16(29)11-18(20(23,24)25)27(2)26-19/h4-11H,3H2,1-2H3.
What are the key properties of 2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide?
2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide has a molecular weight of 489.88 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 145266802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).