N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride

C16H28Cl2N4O3S — CID 119501378

IUPACN-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride
SMILESCNCCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.Cl.Cl
InChIInChI=1S/C16H26N4O3S.2ClH/c1-14-3-5-15(6-4-14)24(22,23)20-11-9-19(10-12-20)13-16(21)18-8-7-17-2;;/h3-6,17H,7-13H2,1-2H3,(H,18,21);2*1H
InChIKeyXQFGSJBUEZKFCA-UHFFFAOYSA-N
MW427.40 g/mol
LogP0.48
Rot. Bonds7

About N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride

N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride (PubChem CID 119501378) has the molecular formula C16H28Cl2N4O3S and a molecular weight of 427.40 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride
PubChem CID119501378
Molecular FormulaC16H28Cl2N4O3S
Molecular Weight427.40 g/mol
Exact Mass426.13
IUPAC NameN-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride
SMILESCNCCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.Cl.Cl
InChIInChI=1S/C16H26N4O3S.2ClH/c1-14-3-5-15(6-4-14)24(22,23)20-11-9-19(10-12-20)13-16(21)18-8-7-17-2;;/h3-6,17H,7-13H2,1-2H3,(H,18,21);2*1H
InChIKeyXQFGSJBUEZKFCA-UHFFFAOYSA-N
XLogP0.48
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 31341519
4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid
CID 119352613
N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125327
2-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 29196399
N-(2-amino-2-ethylbutyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 119641093
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119534976
N-(tert-butylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2698072
N-[4-(4-methylphenoxy)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 71903027
methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate
CID 55911424
N-(2-methylbutan-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8692203
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide
CID 8743717

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride?
The IUPAC name of N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride (CID 119501378) is N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride.
What is the SMILES notation for N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride?
The canonical SMILES for N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride is CNCCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.Cl.Cl.
What is the InChIKey of N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride?
The InChIKey is XQFGSJBUEZKFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S.2ClH/c1-14-3-5-15(6-4-14)24(22,23)20-11-9-19(10-12-20)13-16(21)18-8-7-17-2;;/h3-6,17H,7-13H2,1-2H3,(H,18,21);2*1H.
What are the key properties of N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride?
N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride has a molecular weight of 427.40 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride is sourced from PubChem (CID 119501378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).