N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide

C23H15ClFN3O3S — CID 24567626

IUPACN-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C23H15ClFN3O3S/c24-17-9-19-20(31-12-30-19)10-18(17)26-21(29)11-32-23-16-4-2-1-3-15(16)22(27-28-23)13-5-7-14(25)8-6-13/h1-10H,11-12H2,(H,26,29)
InChIKeyZSNSGGMCEYYYGE-UHFFFAOYSA-N
MW467.91 g/mol
LogP5.55
Rot. Bonds5

About N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide

N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (PubChem CID 24567626) has the molecular formula C23H15ClFN3O3S and a molecular weight of 467.91 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
PubChem CID24567626
Molecular FormulaC23H15ClFN3O3S
Molecular Weight467.91 g/mol
Exact Mass467.05
IUPAC NameN-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C23H15ClFN3O3S/c24-17-9-19-20(31-12-30-19)10-18(17)26-21(29)11-32-23-16-4-2-1-3-15(16)22(27-28-23)13-5-7-14(25)8-6-13/h1-10H,11-12H2,(H,26,29)
InChIKeyZSNSGGMCEYYYGE-UHFFFAOYSA-N
XLogP5.55
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.91
LogP ≤ 55.55
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-(2-propan-2-ylphenyl)acetamide
CID 6415024
N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide
CID 24579416
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 4018608
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3266954
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3987542
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-prop-2-enylacetamide
CID 6412092
2-[4-(4-chlorophenyl)phthalazin-1-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 71671134
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 8023932
N-(1-adamantyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 3942658
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
CID 42969500
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7239451

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (CID 24567626) is N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The canonical SMILES for N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The InChIKey is ZSNSGGMCEYYYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN3O3S/c24-17-9-19-20(31-12-30-19)10-18(17)26-21(29)11-32-23-16-4-2-1-3-15(16)22(27-28-23)13-5-7-14(25)8-6-13/h1-10H,11-12H2,(H,26,29).
What are the key properties of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide has a molecular weight of 467.91 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is sourced from PubChem (CID 24567626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).