2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide

C18H15F2N3O5S — CID 10180626

IUPAC2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide
SMILESCC1CC(=O)NN=C1c1ccc(NS(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C18H15F2N3O5S/c1-10-9-15(24)21-22-16(10)11-5-7-12(8-6-11)23-29(25,26)14-4-2-3-13-17(14)28-18(19,20)27-13/h2-8,10,23H,9H2,1H3,(H,21,24)
InChIKeyQDFAQJGNYJVPMK-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.67
Rot. Bonds4

About 2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide

2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide (PubChem CID 10180626) has the molecular formula C18H15F2N3O5S and a molecular weight of 423.40 g/mol. Its IUPAC name is 2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide.

Molecular Properties

Compound Name2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide
PubChem CID10180626
Molecular FormulaC18H15F2N3O5S
Molecular Weight423.40 g/mol
Exact Mass423.07
IUPAC Name2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide
SMILESCC1CC(=O)NN=C1c1ccc(NS(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C18H15F2N3O5S/c1-10-9-15(24)21-22-16(10)11-5-7-12(8-6-11)23-29(25,26)14-4-2-3-13-17(14)28-18(19,20)27-13/h2-8,10,23H,9H2,1H3,(H,21,24)
InChIKeyQDFAQJGNYJVPMK-UHFFFAOYSA-N
XLogP2.67
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide?
The IUPAC name of 2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide (CID 10180626) is 2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide.
What is the SMILES notation for 2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide?
The canonical SMILES for 2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide is CC1CC(=O)NN=C1c1ccc(NS(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1.
What is the InChIKey of 2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide?
The InChIKey is QDFAQJGNYJVPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O5S/c1-10-9-15(24)21-22-16(10)11-5-7-12(8-6-11)23-29(25,26)14-4-2-3-13-17(14)28-18(19,20)27-13/h2-8,10,23H,9H2,1H3,(H,21,24).
What are the key properties of 2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide?
2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide has a molecular weight of 423.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide is sourced from PubChem (CID 10180626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).