2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide

C21H28N3O3S+ — CID 2655625

IUPAC2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H27N3O3S/c1-3-18-9-7-8-17(2)21(18)22-20(25)16-23-12-14-24(15-13-23)28(26,27)19-10-5-4-6-11-19/h4-11H,3,12-16H2,1-2H3,(H,22,25)/p+1
InChIKeyVASFGZFPYQHFSP-UHFFFAOYSA-O
MW402.54 g/mol
LogP1.09
Rot. Bonds6

About 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 2655625) has the molecular formula C21H28N3O3S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID2655625
Molecular FormulaC21H28N3O3S+
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H27N3O3S/c1-3-18-9-7-8-17(2)21(18)22-20(25)16-23-12-14-24(15-13-23)28(26,27)19-10-5-4-6-11-19/h4-11H,3,12-16H2,1-2H3,(H,22,25)/p+1
InChIKeyVASFGZFPYQHFSP-UHFFFAOYSA-O
XLogP1.09
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8692672
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8692694
N-(2-ethyl-6-methylphenyl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 7900185
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 6951792
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2655575
N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8743627
N-(2,6-diethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6985943
N-(2-chlorophenyl)-2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434312
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2656293
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 6466721
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393633

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide (CID 2655625) is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide is CCc1cccc(C)c1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The InChIKey is VASFGZFPYQHFSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O3S/c1-3-18-9-7-8-17(2)21(18)22-20(25)16-23-12-14-24(15-13-23)28(26,27)19-10-5-4-6-11-19/h4-11H,3,12-16H2,1-2H3,(H,22,25)/p+1.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 402.54 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 2655625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).