2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide

C26H23FN4O4S2 — CID 3987542

IUPAC2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C26H23FN4O4S2/c27-19-10-8-18(9-11-19)25-22-6-1-2-7-23(22)26(30-29-25)36-17-24(32)28-20-4-3-5-21(16-20)37(33,34)31-12-14-35-15-13-31/h1-11,16H,12-15,17H2,(H,28,32)
InChIKeyBSBIXZPVDHGXCM-UHFFFAOYSA-N
MW538.63 g/mol
LogP4.19
Rot. Bonds7

About 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide

2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 3987542) has the molecular formula C26H23FN4O4S2 and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID3987542
Molecular FormulaC26H23FN4O4S2
Molecular Weight538.63 g/mol
Exact Mass538.11
IUPAC Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C26H23FN4O4S2/c27-19-10-8-18(9-11-19)25-22-6-1-2-7-23(22)26(30-29-25)36-17-24(32)28-20-4-3-5-21(16-20)37(33,34)31-12-14-35-15-13-31/h1-11,16H,12-15,17H2,(H,28,32)
InChIKeyBSBIXZPVDHGXCM-UHFFFAOYSA-N
XLogP4.19
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3266954
N-(3,5-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 24567628
N-(3-morpholin-4-ylsulfonylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 16530319
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 4018608
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4145244
2-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3424032
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 39939286
N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 24567626
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4843181
N-(3-morpholin-4-ylsulfonylphenyl)-2-quinolin-8-ylsulfanylacetamide
CID 4557249
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 60540977
ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55504730

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide (CID 3987542) is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide is O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is BSBIXZPVDHGXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S2/c27-19-10-8-18(9-11-19)25-22-6-1-2-7-23(22)26(30-29-25)36-17-24(32)28-20-4-3-5-21(16-20)37(33,34)31-12-14-35-15-13-31/h1-11,16H,12-15,17H2,(H,28,32).
What are the key properties of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 538.63 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3987542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).