2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C26H23FN4O3S2 — CID 3266954

IUPAC2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C26H23FN4O3S2/c27-19-9-7-18(8-10-19)25-22-5-1-2-6-23(22)26(30-29-25)35-17-24(32)28-20-11-13-21(14-12-20)36(33,34)31-15-3-4-16-31/h1-2,5-14H,3-4,15-17H2,(H,28,32)
InChIKeyRYPIIEALPKAANX-UHFFFAOYSA-N
MW522.63 g/mol
LogP4.95
Rot. Bonds7

About 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 3266954) has the molecular formula C26H23FN4O3S2 and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID3266954
Molecular FormulaC26H23FN4O3S2
Molecular Weight522.63 g/mol
Exact Mass522.12
IUPAC Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C26H23FN4O3S2/c27-19-9-7-18(8-10-19)25-22-5-1-2-6-23(22)26(30-29-25)35-17-24(32)28-20-11-13-21(14-12-20)36(33,34)31-15-3-4-16-31/h1-2,5-14H,3-4,15-17H2,(H,28,32)
InChIKeyRYPIIEALPKAANX-UHFFFAOYSA-N
XLogP4.95
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(4-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide
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2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 3266954) is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is RYPIIEALPKAANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3S2/c27-19-9-7-18(8-10-19)25-22-5-1-2-6-23(22)26(30-29-25)35-17-24(32)28-20-11-13-21(14-12-20)36(33,34)31-15-3-4-16-31/h1-2,5-14H,3-4,15-17H2,(H,28,32).
What are the key properties of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 522.63 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3266954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).