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

C14H13F4N3O3S — CID 30948673

IUPAC4-fluoro-N-[3-(6-oxopyridazin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=c1cccnn1CCCNS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F4N3O3S/c15-12-5-4-10(9-11(12)14(16,17)18)25(23,24)20-7-2-8-21-13(22)3-1-6-19-21/h1,3-6,9,20H,2,7-8H2
InChIKeyNTKPMLBQGDMFEY-UHFFFAOYSA-N
MW379.34 g/mol
LogP1.77
Rot. Bonds6

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

4-fluoro-N-[3-(6-oxopyridazin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 30948673) has the molecular formula C14H13F4N3O3S and a molecular weight of 379.34 g/mol. Its IUPAC name is 4-fluoro-N-[3-(6-oxopyridazin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(6-oxopyridazin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID30948673
Molecular FormulaC14H13F4N3O3S
Molecular Weight379.34 g/mol
Exact Mass379.06
IUPAC Name4-fluoro-N-[3-(6-oxopyridazin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=c1cccnn1CCCNS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F4N3O3S/c15-12-5-4-10(9-11(12)14(16,17)18)25(23,24)20-7-2-8-21-13(22)3-1-6-19-21/h1,3-6,9,20H,2,7-8H2
InChIKeyNTKPMLBQGDMFEY-UHFFFAOYSA-N
XLogP1.77
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 51.77
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-methyl-N-[3-(6-oxopyridazin-1-yl)propyl]benzenesulfonamide
CID 30948657
N-[2-(6-oxopyridazin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 42226776
4-fluoro-N-(2-phenoxyethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 30365653
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3,4-difluorobenzenesulfonamide
CID 22207431
4-fluoro-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 18563012
N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 120583345
(3S)-1-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidine-3-carboxamide
CID 95155929
4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121022939
2,4,5-trimethyl-N-[2-(6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
CID 42226761
4-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 51125777
3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide
CID 120706378
2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 177327559

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(6-oxopyridazin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-(6-oxopyridazin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide (CID 30948673) is 4-fluoro-N-[3-(6-oxopyridazin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-(6-oxopyridazin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-(6-oxopyridazin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide is O=c1cccnn1CCCNS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-N-[3-(6-oxopyridazin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NTKPMLBQGDMFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N3O3S/c15-12-5-4-10(9-11(12)14(16,17)18)25(23,24)20-7-2-8-21-13(22)3-1-6-19-21/h1,3-6,9,20H,2,7-8H2.
What are the key properties of 4-fluoro-N-[3-(6-oxopyridazin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide?
4-fluoro-N-[3-(6-oxopyridazin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 379.34 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(6-oxopyridazin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 30948673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).