methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate

C13H27N3O4S — CID 107163159

IUPACmethyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCC1(C)CCN(C)CC1
InChIInChI=1S/C13H27N3O4S/c1-13(6-9-15(2)10-7-13)11-14-21(18,19)16(3)8-5-12(17)20-4/h14H,5-11H2,1-4H3
InChIKeyQXAYICFHBIHMGE-UHFFFAOYSA-N
MW321.44 g/mol
LogP0.05
Rot. Bonds7

About methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate

methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate (PubChem CID 107163159) has the molecular formula C13H27N3O4S and a molecular weight of 321.44 g/mol. Its IUPAC name is methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate
PubChem CID107163159
Molecular FormulaC13H27N3O4S
Molecular Weight321.44 g/mol
Exact Mass321.17
IUPAC Namemethyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCC1(C)CCN(C)CC1
InChIInChI=1S/C13H27N3O4S/c1-13(6-9-15(2)10-7-13)11-14-21(18,19)16(3)8-5-12(17)20-4/h14H,5-11H2,1-4H3
InChIKeyQXAYICFHBIHMGE-UHFFFAOYSA-N
XLogP0.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate
CID 120777156
methyl 3-[methyl-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]amino]propanoate
CID 115669280
methyl 3-[(4-hydroxy-4-methylpiperidin-1-yl)sulfonyl-methylamino]propanoate
CID 81096925
methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride
CID 119994388
methyl 3-[methyl(piperidin-1-ylsulfamoyl)amino]propanoate
CID 83004152
methyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate
CID 81039043
methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate
CID 107271341
methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate
CID 120778948
methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate
CID 106840462
methyl 3-[2-[cyclopropyl(ethyl)amino]ethylsulfamoyl-methylamino]propanoate
CID 103731361
methyl 3-[6-hydroxyhexylsulfamoyl(methyl)amino]propanoate
CID 113351676
methyl 3-[2-(carbamoylamino)ethylsulfamoyl-methylamino]propanoate
CID 83116212

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate (CID 107163159) is methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)NCC1(C)CCN(C)CC1.
What is the InChIKey of methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate?
The InChIKey is QXAYICFHBIHMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O4S/c1-13(6-9-15(2)10-7-13)11-14-21(18,19)16(3)8-5-12(17)20-4/h14H,5-11H2,1-4H3.
What are the key properties of methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate?
methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate has a molecular weight of 321.44 g/mol, XLogP of 0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate is sourced from PubChem (CID 107163159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).