N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide

C20H25N4O4S+ — CID 8743627

IUPACN-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N4O4S/c1-16(25)21-17-7-9-18(10-8-17)22-20(26)15-23-11-13-24(14-12-23)29(27,28)19-5-3-2-4-6-19/h2-10H,11-15H2,1H3,(H,21,25)(H,22,26)/p+1
InChIKeyOQXPZMVMHZUXCQ-UHFFFAOYSA-O
MW417.51 g/mol
LogP0.17
Rot. Bonds6

About N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide

N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8743627) has the molecular formula C20H25N4O4S+ and a molecular weight of 417.51 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8743627
Molecular FormulaC20H25N4O4S+
Molecular Weight417.51 g/mol
Exact Mass417.16
IUPAC NameN-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N4O4S/c1-16(25)21-17-7-9-18(10-8-17)22-20(26)15-23-11-13-24(14-12-23)29(27,28)19-5-3-2-4-6-19/h2-10H,11-15H2,1H3,(H,21,25)(H,22,26)/p+1
InChIKeyOQXPZMVMHZUXCQ-UHFFFAOYSA-O
XLogP0.17
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide
CID 2399038
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3675075
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2655575
N-phenyl-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393645
2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylacetamide
CID 7205951
2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 6971322
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-methylpiperidin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7471841
2-(4-acetylpiperazin-1-ium-1-yl)-N-phenylacetamide
CID 8904289
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2655625
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide
CID 2700166

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide (CID 8743627) is N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide is CC(=O)Nc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is OQXPZMVMHZUXCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4O4S/c1-16(25)21-17-7-9-18(10-8-17)22-20(26)15-23-11-13-24(14-12-23)29(27,28)19-5-3-2-4-6-19/h2-10H,11-15H2,1H3,(H,21,25)(H,22,26)/p+1.
What are the key properties of N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide?
N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8743627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).