methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate

C11H21N3O6S — CID 114465560

IUPACmethyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate
SMILESCCOC(=O)NS(=O)(=O)N1CCN(CCC(=O)OC)CC1
InChIInChI=1S/C11H21N3O6S/c1-3-20-11(16)12-21(17,18)14-8-6-13(7-9-14)5-4-10(15)19-2/h3-9H2,1-2H3,(H,12,16)
InChIKeyTWJNTIXOTIGDQT-UHFFFAOYSA-N
MW323.37 g/mol
LogP-0.84
Rot. Bonds6

About methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate

methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate (PubChem CID 114465560) has the molecular formula C11H21N3O6S and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate
PubChem CID114465560
Molecular FormulaC11H21N3O6S
Molecular Weight323.37 g/mol
Exact Mass323.12
IUPAC Namemethyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate
SMILESCCOC(=O)NS(=O)(=O)N1CCN(CCC(=O)OC)CC1
InChIInChI=1S/C11H21N3O6S/c1-3-20-11(16)12-21(17,18)14-8-6-13(7-9-14)5-4-10(15)19-2/h3-9H2,1-2H3,(H,12,16)
InChIKeyTWJNTIXOTIGDQT-UHFFFAOYSA-N
XLogP-0.84
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(4-ethylsulfonylpiperazin-1-yl)propanoate
CID 47812170
ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate
CID 114463635
methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate
CID 82842074
methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
CID 114461191
methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate
CID 114466217
ethyl 3-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]butanoate
CID 115537131
methyl 3-[4-[methyl(propan-2-yl)sulfamoyl]piperazin-1-yl]propanoate
CID 78971806
methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate
CID 115536242
ethyl N-[4-(2-cyanopropan-2-yl)piperazin-1-yl]sulfonylcarbamate
CID 114463435
methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate
CID 114461182
methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate
CID 115536332
ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate
CID 104929373

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate (CID 114465560) is methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate is CCOC(=O)NS(=O)(=O)N1CCN(CCC(=O)OC)CC1.
What is the InChIKey of methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate?
The InChIKey is TWJNTIXOTIGDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O6S/c1-3-20-11(16)12-21(17,18)14-8-6-13(7-9-14)5-4-10(15)19-2/h3-9H2,1-2H3,(H,12,16).
What are the key properties of methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate?
methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate has a molecular weight of 323.37 g/mol, XLogP of -0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 114465560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).