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

C21H27FN3O3S+ — CID 8966849

IUPAC2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-16(2)19-8-3-4-9-20(19)23-21(26)15-24-10-12-25(13-11-24)29(27,28)18-7-5-6-17(22)14-18/h3-9,14,16H,10-13,15H2,1-2H3,(H,23,26)/p+1
InChIKeyJCUVNVOMBNMRKM-UHFFFAOYSA-O
MW420.53 g/mol
LogP1.48
Rot. Bonds6

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

2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 8966849) has the molecular formula C21H27FN3O3S+ and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
PubChem CID8966849
Molecular FormulaC21H27FN3O3S+
Molecular Weight420.53 g/mol
Exact Mass420.18
IUPAC Name2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-16(2)19-8-3-4-9-20(19)23-21(26)15-24-10-12-25(13-11-24)29(27,28)18-7-5-6-17(22)14-18/h3-9,14,16H,10-13,15H2,1-2H3,(H,23,26)/p+1
InChIKeyJCUVNVOMBNMRKM-UHFFFAOYSA-O
XLogP1.48
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 8966850
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 2438965
N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9023311
N-(ethylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8966342
N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 5181353
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4244464
N-(2-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393672
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2655575
(2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8517053
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 2655486
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8743627

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide (CID 8966849) is 2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide is CC(C)c1ccccc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is JCUVNVOMBNMRKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26FN3O3S/c1-16(2)19-8-3-4-9-20(19)23-21(26)15-24-10-12-25(13-11-24)29(27,28)18-7-5-6-17(22)14-18/h3-9,14,16H,10-13,15H2,1-2H3,(H,23,26)/p+1.
What are the key properties of 2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide?
2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 420.53 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 8966849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).