3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide

C20H20FN3O4S — CID 26845004

IUPAC3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCOc2ccc(-c3ccc(C)cc3)nn2)cc1F
InChIInChI=1S/C20H20FN3O4S/c1-14-3-5-15(6-4-14)18-8-10-20(24-23-18)28-12-11-22-29(25,26)16-7-9-19(27-2)17(21)13-16/h3-10,13,22H,11-12H2,1-2H3
InChIKeyWNVVLHVRIUYZCQ-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.96
Rot. Bonds8

About 3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide

3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide (PubChem CID 26845004) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide
PubChem CID26845004
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCOc2ccc(-c3ccc(C)cc3)nn2)cc1F
InChIInChI=1S/C20H20FN3O4S/c1-14-3-5-15(6-4-14)18-8-10-20(24-23-18)28-12-11-22-29(25,26)16-7-9-19(27-2)17(21)13-16/h3-10,13,22H,11-12H2,1-2H3
InChIKeyWNVVLHVRIUYZCQ-UHFFFAOYSA-N
XLogP2.96
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide
CID 41246365
4-chloro-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide
CID 26845013
4-fluoro-N-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide
CID 41246414
N-[2-[6-(4-ethoxyphenyl)pyridazin-3-yl]oxyethyl]-4-methoxybenzenesulfonamide
CID 41246477
4-methoxy-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide
CID 27443621
N-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 113101853
3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide
CID 92680028
2,5-difluoro-N-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide
CID 41246415
4-chloro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide
CID 27564854
5-bromo-2-methoxy-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide
CID 27444766
2-chloro-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide
CID 27509470
N-[4-(6-ethylsulfonylpyridazin-3-yl)phenyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 41159369

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide (CID 26845004) is 3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCOc2ccc(-c3ccc(C)cc3)nn2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide?
The InChIKey is WNVVLHVRIUYZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-14-3-5-15(6-4-14)18-8-10-20(24-23-18)28-12-11-22-29(25,26)16-7-9-19(27-2)17(21)13-16/h3-10,13,22H,11-12H2,1-2H3.
What are the key properties of 3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide?
3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide has a molecular weight of 417.46 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide is sourced from PubChem (CID 26845004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).