4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide

C20H20FN3O3S — CID 42138848

IUPAC4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide
SMILESCc1ccc(-c2ccc(=O)n(CCCNS(=O)(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C20H20FN3O3S/c1-15-3-5-16(6-4-15)19-11-12-20(25)24(23-19)14-2-13-22-28(26,27)18-9-7-17(21)8-10-18/h3-12,22H,2,13-14H2,1H3
InChIKeyQNBBPUZVCDMQNL-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.73
Rot. Bonds7

About 4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide

4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide (PubChem CID 42138848) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide
PubChem CID42138848
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide
SMILESCc1ccc(-c2ccc(=O)n(CCCNS(=O)(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C20H20FN3O3S/c1-15-3-5-16(6-4-15)19-11-12-20(25)24(23-19)14-2-13-22-28(26,27)18-9-7-17(21)8-10-18/h3-12,22H,2,13-14H2,1H3
InChIKeyQNBBPUZVCDMQNL-UHFFFAOYSA-N
XLogP2.73
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 18569804
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 41241532
N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]methanesulfonamide
CID 41241395
3-chloro-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 20932408
N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide
CID 41241418
4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide
CID 42143740
3,5-dimethyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 41241318
3,5-difluoro-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 121033963
4-methyl-N-[3-(6-oxopyridazin-1-yl)propyl]benzenesulfonamide
CID 30948657
3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide
CID 42138790
N-[(4-fluorophenyl)methyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885718
4-chloro-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 16820343

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide (CID 42138848) is 4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide is Cc1ccc(-c2ccc(=O)n(CCCNS(=O)(=O)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide?
The InChIKey is QNBBPUZVCDMQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-15-3-5-16(6-4-15)19-11-12-20(25)24(23-19)14-2-13-22-28(26,27)18-9-7-17(21)8-10-18/h3-12,22H,2,13-14H2,1H3.
What are the key properties of 4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide?
4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide has a molecular weight of 401.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 42138848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).