2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide

C20H26N3O3S+ — CID 2655575

IUPAC2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O3S/c1-16-12-17(2)14-18(13-16)21-20(24)15-22-8-10-23(11-9-22)27(25,26)19-6-4-3-5-7-19/h3-7,12-14H,8-11,15H2,1-2H3,(H,21,24)/p+1
InChIKeyTTYGIVCMADDHTP-UHFFFAOYSA-O
MW388.51 g/mol
LogP0.83
Rot. Bonds5

About 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 2655575) has the molecular formula C20H26N3O3S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID2655575
Molecular FormulaC20H26N3O3S+
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O3S/c1-16-12-17(2)14-18(13-16)21-20(24)15-22-8-10-23(11-9-22)27(25,26)19-6-4-3-5-7-19/h3-7,12-14H,8-11,15H2,1-2H3,(H,21,24)/p+1
InChIKeyTTYGIVCMADDHTP-UHFFFAOYSA-O
XLogP0.83
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8743627
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide
CID 2399038
N-phenyl-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393645
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2655625
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8692694
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)acetamide
CID 9258007
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655611
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742898
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737
N-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3480604

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide (CID 2655575) is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is TTYGIVCMADDHTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O3S/c1-16-12-17(2)14-18(13-16)21-20(24)15-22-8-10-23(11-9-22)27(25,26)19-6-4-3-5-7-19/h3-7,12-14H,8-11,15H2,1-2H3,(H,21,24)/p+1.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide?
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 388.51 g/mol, XLogP of 0.83, 5 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-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 2655575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).