4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide

C22H20FN3O3S — CID 11743144

IUPAC4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnn(C3CC=CCC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FN3O3S/c23-17-10-6-16(7-11-17)21-20(15-8-12-19(13-9-15)30(24,28)29)14-25-26(22(21)27)18-4-2-1-3-5-18/h1-2,6-14,18H,3-5H2,(H2,24,28,29)
InChIKeyHRGWZCQIBCMDKL-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.64
Rot. Bonds4

About 4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide

4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide (PubChem CID 11743144) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide
PubChem CID11743144
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnn(C3CC=CCC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FN3O3S/c23-17-10-6-16(7-11-17)21-20(15-8-12-19(13-9-15)30(24,28)29)14-25-26(22(21)27)18-4-2-1-3-5-18/h1-2,6-14,18H,3-5H2,(H2,24,28,29)
InChIKeyHRGWZCQIBCMDKL-UHFFFAOYSA-N
XLogP3.64
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide (CID 11743144) is 4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cnn(C3CC=CCC3)c(=O)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide?
The InChIKey is HRGWZCQIBCMDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c23-17-10-6-16(7-11-17)21-20(15-8-12-19(13-9-15)30(24,28)29)14-25-26(22(21)27)18-4-2-1-3-5-18/h1-2,6-14,18H,3-5H2,(H2,24,28,29).
What are the key properties of 4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide?
4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide has a molecular weight of 425.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclohex-3-en-1-yl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide is sourced from PubChem (CID 11743144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).