N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide

C18H15FN4O5S — CID 41241418

IUPACN-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide
SMILESO=c1ccc(-c2ccc(F)cc2)nn1CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN4O5S/c19-14-6-4-13(5-7-14)17-8-9-18(24)22(21-17)11-10-20-29(27,28)16-3-1-2-15(12-16)23(25)26/h1-9,12,20H,10-11H2
InChIKeyZGIMZLSFTZZNHI-UHFFFAOYSA-N
MW418.41 g/mol
LogP1.94
Rot. Bonds7

About N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide

N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide (PubChem CID 41241418) has the molecular formula C18H15FN4O5S and a molecular weight of 418.41 g/mol. Its IUPAC name is N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide
PubChem CID41241418
Molecular FormulaC18H15FN4O5S
Molecular Weight418.41 g/mol
Exact Mass418.07
IUPAC NameN-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide
SMILESO=c1ccc(-c2ccc(F)cc2)nn1CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN4O5S/c19-14-6-4-13(5-7-14)17-8-9-18(24)22(21-17)11-10-20-29(27,28)16-3-1-2-15(12-16)23(25)26/h1-9,12,20H,10-11H2
InChIKeyZGIMZLSFTZZNHI-UHFFFAOYSA-N
XLogP1.94
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 51.94
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

4-fluoro-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 18569804
3-chloro-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 20932408
3,5-difluoro-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 121033963
4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide
CID 42138848
N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]methanesulfonamide
CID 41241395
3,4-dichloro-N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 41241474
3-fluoro-4-methoxy-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16825985
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 41241369
(2S)-1-acetyl-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 41241451
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3,5-difluorobenzenesulfonamide
CID 121034045
3,5-dimethyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 41241318
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
CID 90516462

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide (CID 41241418) is N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide is O=c1ccc(-c2ccc(F)cc2)nn1CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is ZGIMZLSFTZZNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O5S/c19-14-6-4-13(5-7-14)17-8-9-18(24)22(21-17)11-10-20-29(27,28)16-3-1-2-15(12-16)23(25)26/h1-9,12,20H,10-11H2.
What are the key properties of N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide?
N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 418.41 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 41241418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).