2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide

C22H26FN5O3S — CID 55680557

IUPAC2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CN2CCN(c3cccc(F)c3C#N)CC2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H26FN5O3S/c1-16-7-8-17(13-21(16)32(30,31)26(2)3)25-22(29)15-27-9-11-28(12-10-27)20-6-4-5-19(23)18(20)14-24/h4-8,13H,9-12,15H2,1-3H3,(H,25,29)
InChIKeyPWLWWQWHGXQSPW-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.02
Rot. Bonds6

About 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide

2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (PubChem CID 55680557) has the molecular formula C22H26FN5O3S and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
PubChem CID55680557
Molecular FormulaC22H26FN5O3S
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC Name2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CN2CCN(c3cccc(F)c3C#N)CC2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H26FN5O3S/c1-16-7-8-17(13-21(16)32(30,31)26(2)3)25-22(29)15-27-9-11-28(12-10-27)20-6-4-5-19(23)18(20)14-24/h4-8,13H,9-12,15H2,1-3H3,(H,25,29)
InChIKeyPWLWWQWHGXQSPW-UHFFFAOYSA-N
XLogP2.02
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-aminopiperidin-1-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide;hydrochloride
CID 119907721
2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 43036038
N-carbamoyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetamide
CID 37121528
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 55868195
2-[3-(dimethylsulfamoyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide
CID 9100777
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 24631033
N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 60508995
5-[[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide
CID 55853518
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16576216
2-[4-(2-acetyl-3-fluorophenyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 55431961
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-fluoro-4-methylanilino)acetamide
CID 26438400
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide
CID 55837399

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The IUPAC name of 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (CID 55680557) is 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.
What is the SMILES notation for 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The canonical SMILES for 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is Cc1ccc(NC(=O)CN2CCN(c3cccc(F)c3C#N)CC2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The InChIKey is PWLWWQWHGXQSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3S/c1-16-7-8-17(13-21(16)32(30,31)26(2)3)25-22(29)15-27-9-11-28(12-10-27)20-6-4-5-19(23)18(20)14-24/h4-8,13H,9-12,15H2,1-3H3,(H,25,29).
What are the key properties of 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide has a molecular weight of 459.55 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is sourced from PubChem (CID 55680557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).