2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one

C22H15F3N2O3S — CID 155346396

IUPAC2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one
SMILESCCS(=O)(=O)c1cccc(-c2nn(-c3ccc(F)cc3F)c(=O)c3ccc(F)cc23)c1
InChIInChI=1S/C22H15F3N2O3S/c1-2-31(29,30)16-5-3-4-13(10-16)21-18-11-14(23)6-8-17(18)22(28)27(26-21)20-9-7-15(24)12-19(20)25/h3-12H,2H2,1H3
InChIKeyNLENCBGROVNNTE-UHFFFAOYSA-N
MW444.43 g/mol
LogP4.26
Rot. Bonds4

About 2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one

2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one (PubChem CID 155346396) has the molecular formula C22H15F3N2O3S and a molecular weight of 444.43 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one
PubChem CID155346396
Molecular FormulaC22H15F3N2O3S
Molecular Weight444.43 g/mol
Exact Mass444.08
IUPAC Name2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one
SMILESCCS(=O)(=O)c1cccc(-c2nn(-c3ccc(F)cc3F)c(=O)c3ccc(F)cc23)c1
InChIInChI=1S/C22H15F3N2O3S/c1-2-31(29,30)16-5-3-4-13(10-16)21-18-11-14(23)6-8-17(18)22(28)27(26-21)20-9-7-15(24)12-19(20)25/h3-12H,2H2,1H3
InChIKeyNLENCBGROVNNTE-UHFFFAOYSA-N
XLogP4.26
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one?
The IUPAC name of 2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one (CID 155346396) is 2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one.
What is the SMILES notation for 2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one?
The canonical SMILES for 2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one is CCS(=O)(=O)c1cccc(-c2nn(-c3ccc(F)cc3F)c(=O)c3ccc(F)cc23)c1.
What is the InChIKey of 2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one?
The InChIKey is NLENCBGROVNNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3S/c1-2-31(29,30)16-5-3-4-13(10-16)21-18-11-14(23)6-8-17(18)22(28)27(26-21)20-9-7-15(24)12-19(20)25/h3-12H,2H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one?
2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one has a molecular weight of 444.43 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-4-(3-ethylsulfonylphenyl)-6-fluorophthalazin-1-one is sourced from PubChem (CID 155346396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).