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

C21H29N4O3S+ — CID 8726538

IUPAC2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCc1ccccc1N1CC[NH+](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C21H28N4O3S/c1-17-4-2-3-5-20(17)25-14-12-24(13-15-25)16-21(26)23-11-10-18-6-8-19(9-7-18)29(22,27)28/h2-9H,10-16H2,1H3,(H,23,26)(H2,22,27,28)/p+1
InChIKeyVNEDTVPRKCVMBZ-UHFFFAOYSA-O
MW417.56 g/mol
LogP-0.29
Rot. Bonds7

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

2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 8726538) has the molecular formula C21H29N4O3S+ and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID8726538
Molecular FormulaC21H29N4O3S+
Molecular Weight417.56 g/mol
Exact Mass417.20
IUPAC Name2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCc1ccccc1N1CC[NH+](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C21H28N4O3S/c1-17-4-2-3-5-20(17)25-14-12-24(13-15-25)16-21(26)23-11-10-18-6-8-19(9-7-18)29(22,27)28/h2-9H,10-16H2,1H3,(H,23,26)(H2,22,27,28)/p+1
InChIKeyVNEDTVPRKCVMBZ-UHFFFAOYSA-O
XLogP-0.29
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]benzamide
CID 46651326
2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2576005
(3S)-1-(2-methylphenyl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 9351066
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
CID 8725268
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8692672
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8758149
N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582982
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8591746
1-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-2,3-dihydroindole-2-carboxamide
CID 20954374
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
N'-[(4-methylphenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanediamide
CID 108945727
2-(2-methyl-N-methylsulfonylanilino)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 18277882

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 8726538) is 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is Cc1ccccc1N1CC[NH+](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is VNEDTVPRKCVMBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N4O3S/c1-17-4-2-3-5-20(17)25-14-12-24(13-15-25)16-21(26)23-11-10-18-6-8-19(9-7-18)29(22,27)28/h2-9H,10-16H2,1H3,(H,23,26)(H2,22,27,28)/p+1.
What are the key properties of 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 417.56 g/mol, XLogP of -0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 8726538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).