2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide

C19H20FN4O3S+ — CID 9286826

IUPAC2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESN#Cc1ccccc1S(=O)(=O)N1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C19H19FN4O3S/c20-16-5-3-6-17(12-16)22-19(25)14-23-8-10-24(11-9-23)28(26,27)18-7-2-1-4-15(18)13-21/h1-7,12H,8-11,14H2,(H,22,25)/p+1
InChIKeyOCGRGXXSKJARGH-UHFFFAOYSA-O
MW403.46 g/mol
LogP0.23
Rot. Bonds5

About 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 9286826) has the molecular formula C19H20FN4O3S+ and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID9286826
Molecular FormulaC19H20FN4O3S+
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESN#Cc1ccccc1S(=O)(=O)N1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C19H19FN4O3S/c20-16-5-3-6-17(12-16)22-19(25)14-23-8-10-24(11-9-23)28(26,27)18-7-2-1-4-15(18)13-21/h1-7,12H,8-11,14H2,(H,22,25)/p+1
InChIKeyOCGRGXXSKJARGH-UHFFFAOYSA-O
XLogP0.23
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9286849
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylphenyl)acetamide
CID 8771301
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-cyanophenyl)acetamide
CID 9391502
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9286763
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7998629
2-[4-(3,4-dichlorobenzoyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020364
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034
N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2685906
1-(2-cyanophenyl)sulfonyl-N-[3-(hydroxymethyl)phenyl]piperidine-4-carboxamide
CID 9092358
N-(3-chloro-4-cyanophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2086316
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2407036
2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711088

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide (CID 9286826) is 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide is N#Cc1ccccc1S(=O)(=O)N1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is OCGRGXXSKJARGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19FN4O3S/c20-16-5-3-6-17(12-16)22-19(25)14-23-8-10-24(11-9-23)28(26,27)18-7-2-1-4-15(18)13-21/h1-7,12H,8-11,14H2,(H,22,25)/p+1.
What are the key properties of 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 403.46 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 9286826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).