methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride

C12H28Cl2N4O4S — CID 119994388

IUPACmethyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride
SMILESCOC(=O)CCN(C)S(=O)(=O)NCCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C12H26N4O4S.2ClH/c1-15(9-4-12(17)20-2)21(18,19)14-5-3-8-16-10-6-13-7-11-16;;/h13-14H,3-11H2,1-2H3;2*1H
InChIKeyQIQZWXIWLVFAIS-UHFFFAOYSA-N
MW395.35 g/mol
LogP-0.55
Rot. Bonds9

About methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride

methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride (PubChem CID 119994388) has the molecular formula C12H28Cl2N4O4S and a molecular weight of 395.35 g/mol. Its IUPAC name is methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride
PubChem CID119994388
Molecular FormulaC12H28Cl2N4O4S
Molecular Weight395.35 g/mol
Exact Mass394.12
IUPAC Namemethyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride
SMILESCOC(=O)CCN(C)S(=O)(=O)NCCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C12H26N4O4S.2ClH/c1-15(9-4-12(17)20-2)21(18,19)14-5-3-8-16-10-6-13-7-11-16;;/h13-14H,3-11H2,1-2H3;2*1H
InChIKeyQIQZWXIWLVFAIS-UHFFFAOYSA-N
XLogP-0.55
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-piperazin-1-ylpropylsulfamoyl)propanoate
CID 61458394
methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate
CID 106840462
methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate
CID 113255942
methyl 3-[4-(2-methoxyethoxy)butylsulfamoyl-methylamino]propanoate
CID 115677926
methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate
CID 54944719
1-[2-[[cyclopropylmethyl(methyl)sulfamoyl]amino]ethyl]piperazine
CID 119966185
1-[3-[bis(3-methylbutyl)sulfamoylamino]propyl]piperazine;dihydrochloride
CID 119994783
1-[2-[bis(2-methoxyethyl)sulfamoylamino]ethyl]piperazine
CID 119966689
methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate
CID 107163159
methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate
CID 103731364
methyl 3-[2-(carbamoylamino)ethylsulfamoyl-methylamino]propanoate
CID 83116212
methyl 3-[methyl-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]amino]propanoate
CID 115669280

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride?
The IUPAC name of methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride (CID 119994388) is methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride.
What is the SMILES notation for methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride?
The canonical SMILES for methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride is COC(=O)CCN(C)S(=O)(=O)NCCCN1CCNCC1.Cl.Cl.
What is the InChIKey of methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride?
The InChIKey is QIQZWXIWLVFAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O4S.2ClH/c1-15(9-4-12(17)20-2)21(18,19)14-5-3-8-16-10-6-13-7-11-16;;/h13-14H,3-11H2,1-2H3;2*1H.
What are the key properties of methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride?
methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride has a molecular weight of 395.35 g/mol, XLogP of -0.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride is sourced from PubChem (CID 119994388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).