N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide

C23H14F3N3O3S — CID 4018608

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H14F3N3O3S/c24-14-7-5-13(6-8-14)21-16-3-1-2-4-17(16)22(29-28-21)33-12-20(30)27-15-9-10-18-19(11-15)32-23(25,26)31-18/h1-11H,12H2,(H,27,30)
InChIKeyUJMBUHNGBSSXNM-UHFFFAOYSA-N
MW469.44 g/mol
LogP5.49
Rot. Bonds5

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (PubChem CID 4018608) has the molecular formula C23H14F3N3O3S and a molecular weight of 469.44 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
PubChem CID4018608
Molecular FormulaC23H14F3N3O3S
Molecular Weight469.44 g/mol
Exact Mass469.07
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H14F3N3O3S/c24-14-7-5-13(6-8-14)21-16-3-1-2-4-17(16)22(29-28-21)33-12-20(30)27-15-9-10-18-19(11-15)32-23(25,26)31-18/h1-11H,12H2,(H,27,30)
InChIKeyUJMBUHNGBSSXNM-UHFFFAOYSA-N
XLogP5.49
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 24567628
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3266954
N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 24567626
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2425975
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3987542
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4691292
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 6415024
N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 3942658
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-prop-2-enylacetamide
CID 6412092
N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580579
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402808
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (CID 4018608) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The InChIKey is UJMBUHNGBSSXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O3S/c24-14-7-5-13(6-8-14)21-16-3-1-2-4-17(16)22(29-28-21)33-12-20(30)27-15-9-10-18-19(11-15)32-23(25,26)31-18/h1-11H,12H2,(H,27,30).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide has a molecular weight of 469.44 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is sourced from PubChem (CID 4018608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).