3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide

C13H13F2N3O3S — CID 121033927

IUPAC3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(=O)n(CCNS(=O)(=O)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H13F2N3O3S/c1-9-2-5-13(19)18(17-9)7-6-16-22(20,21)10-3-4-11(14)12(15)8-10/h2-5,8,16H,6-7H2,1H3
InChIKeyIXQFASKLAACSCR-UHFFFAOYSA-N
MW329.33 g/mol
LogP0.81
Rot. Bonds5

About 3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide

3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 121033927) has the molecular formula C13H13F2N3O3S and a molecular weight of 329.33 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
PubChem CID121033927
Molecular FormulaC13H13F2N3O3S
Molecular Weight329.33 g/mol
Exact Mass329.06
IUPAC Name3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(=O)n(CCNS(=O)(=O)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H13F2N3O3S/c1-9-2-5-13(19)18(17-9)7-6-16-22(20,21)10-3-4-11(14)12(15)8-10/h2-5,8,16H,6-7H2,1H3
InChIKeyIXQFASKLAACSCR-UHFFFAOYSA-N
XLogP0.81
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethoxy-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
CID 121033855
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 90539287
2,4-dimethyl-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
CID 121033847
3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzamide
CID 121058993
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 122278206
3-fluoro-4-methoxy-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16825985
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3,4-difluorobenzenesulfonamide
CID 22207619
3,4-dichloro-N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 41241474
4-fluoro-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 18569804
4-methoxy-2,3,5-trimethyl-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
CID 121033896
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3,4-difluorobenzenesulfonamide
CID 22207431
3,4-dichloro-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]benzenesulfonamide
CID 110716709

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide (CID 121033927) is 3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide is Cc1ccc(=O)n(CCNS(=O)(=O)c2ccc(F)c(F)c2)n1.
What is the InChIKey of 3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is IXQFASKLAACSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O3S/c1-9-2-5-13(19)18(17-9)7-6-16-22(20,21)10-3-4-11(14)12(15)8-10/h2-5,8,16H,6-7H2,1H3.
What are the key properties of 3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide?
3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 329.33 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 121033927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).