1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride

C16H30Cl2N4O2S — CID 119994518

IUPAC1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride
SMILESCCN(Cc1ccccc1)S(=O)(=O)NCCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C16H28N4O2S.2ClH/c1-2-20(15-16-7-4-3-5-8-16)23(21,22)18-9-6-12-19-13-10-17-11-14-19;;/h3-5,7-8,17-18H,2,6,9-15H2,1H3;2*1H
InChIKeyQNBCDCKXTXLSJF-UHFFFAOYSA-N
MW413.42 g/mol
LogP1.48
Rot. Bonds9

About 1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride

1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride (PubChem CID 119994518) has the molecular formula C16H30Cl2N4O2S and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride
PubChem CID119994518
Molecular FormulaC16H30Cl2N4O2S
Molecular Weight413.42 g/mol
Exact Mass412.15
IUPAC Name1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride
SMILESCCN(Cc1ccccc1)S(=O)(=O)NCCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C16H28N4O2S.2ClH/c1-2-20(15-16-7-4-3-5-8-16)23(21,22)18-9-6-12-19-13-10-17-11-14-19;;/h3-5,7-8,17-18H,2,6,9-15H2,1H3;2*1H
InChIKeyQNBCDCKXTXLSJF-UHFFFAOYSA-N
XLogP1.48
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride (CID 119994518) is 1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride is CCN(Cc1ccccc1)S(=O)(=O)NCCCN1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride?
The InChIKey is QNBCDCKXTXLSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.2ClH/c1-2-20(15-16-7-4-3-5-8-16)23(21,22)18-9-6-12-19-13-10-17-11-14-19;;/h3-5,7-8,17-18H,2,6,9-15H2,1H3;2*1H.
What are the key properties of 1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride?
1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride has a molecular weight of 413.42 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[benzyl(ethyl)sulfamoyl]amino]propyl]piperazine;dihydrochloride is sourced from PubChem (CID 119994518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).