4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide

C21H21F2N3O5S — CID 54550990

IUPAC4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide
SMILESCC(C)OCCOc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(-c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C21H21F2N3O5S/c1-13(2)30-9-10-31-20-17(14-3-6-16(7-4-14)32(24,28)29)12-25-26(21(20)27)15-5-8-18(22)19(23)11-15/h3-8,11-13H,9-10H2,1-2H3,(H2,24,28,29)
InChIKeyZJWZUNGEKZGROB-UHFFFAOYSA-N
MW465.48 g/mol
LogP2.63
Rot. Bonds8

About 4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide

4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide (PubChem CID 54550990) has the molecular formula C21H21F2N3O5S and a molecular weight of 465.48 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide
PubChem CID54550990
Molecular FormulaC21H21F2N3O5S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Name4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide
SMILESCC(C)OCCOc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(-c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C21H21F2N3O5S/c1-13(2)30-9-10-31-20-17(14-3-6-16(7-4-14)32(24,28)29)12-25-26(21(20)27)15-5-8-18(22)19(23)11-15/h3-8,11-13H,9-10H2,1-2H3,(H2,24,28,29)
InChIKeyZJWZUNGEKZGROB-UHFFFAOYSA-N
XLogP2.63
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide (CID 54550990) is 4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide is CC(C)OCCOc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(-c2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide?
The InChIKey is ZJWZUNGEKZGROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O5S/c1-13(2)30-9-10-31-20-17(14-3-6-16(7-4-14)32(24,28)29)12-25-26(21(20)27)15-5-8-18(22)19(23)11-15/h3-8,11-13H,9-10H2,1-2H3,(H2,24,28,29).
What are the key properties of 4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide?
4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide has a molecular weight of 465.48 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide is sourced from PubChem (CID 54550990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).