N-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide

C22H14F3N3OS — CID 2078922

IUPACN-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1c(F)cccc1F
InChIInChI=1S/C22H14F3N3OS/c23-14-10-8-13(9-11-14)20-15-4-1-2-5-16(15)22(28-27-20)30-12-19(29)26-21-17(24)6-3-7-18(21)25/h1-11H,12H2,(H,26,29)
InChIKeyZBSORPZFXMSRIU-UHFFFAOYSA-N
MW425.44 g/mol
LogP5.44
Rot. Bonds5

About N-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide

N-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (PubChem CID 2078922) has the molecular formula C22H14F3N3OS and a molecular weight of 425.44 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
PubChem CID2078922
Molecular FormulaC22H14F3N3OS
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC NameN-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1c(F)cccc1F
InChIInChI=1S/C22H14F3N3OS/c23-14-10-8-13(9-11-14)20-15-4-1-2-5-16(15)22(28-27-20)30-12-19(29)26-21-17(24)6-3-7-18(21)25/h1-11H,12H2,(H,26,29)
InChIKeyZBSORPZFXMSRIU-UHFFFAOYSA-N
XLogP5.44
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (CID 2078922) is N-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The InChIKey is ZBSORPZFXMSRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3OS/c23-14-10-8-13(9-11-14)20-15-4-1-2-5-16(15)22(28-27-20)30-12-19(29)26-21-17(24)6-3-7-18(21)25/h1-11H,12H2,(H,26,29).
What are the key properties of N-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
N-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide has a molecular weight of 425.44 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is sourced from PubChem (CID 2078922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).