methyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate

C10H20N2O6S2 — CID 81039043

IUPACmethyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C10H20N2O6S2/c1-12(6-5-10(13)18-2)20(16,17)11-8-9-4-3-7-19(9,14)15/h9,11H,3-8H2,1-2H3
InChIKeyLTUDRLJAISUNDY-UHFFFAOYSA-N
MW328.41 g/mol
LogP-1.11
Rot. Bonds7

About methyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate

methyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate (PubChem CID 81039043) has the molecular formula C10H20N2O6S2 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate
PubChem CID81039043
Molecular FormulaC10H20N2O6S2
Molecular Weight328.41 g/mol
Exact Mass328.08
IUPAC Namemethyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C10H20N2O6S2/c1-12(6-5-10(13)18-2)20(16,17)11-8-9-4-3-7-19(9,14)15/h9,11H,3-8H2,1-2H3
InChIKeyLTUDRLJAISUNDY-UHFFFAOYSA-N
XLogP-1.11
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-[cyclopropyl(ethyl)amino]ethylsulfamoyl-methylamino]propanoate
CID 103731361
methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate
CID 107163159
3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]propanoic acid
CID 81039371
methyl 3-[methyl-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]amino]propanoate
CID 115669280
methyl 3-[methyl-[2-(methylamino)propylsulfamoyl]amino]propanoate;hydrochloride
CID 120824389
methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate
CID 106840462
methyl 3-[2-hydroxypentylsulfamoyl(methyl)amino]propanoate
CID 115754514
methyl 3-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl-methylamino]propanoate
CID 113318668
methyl 3-[6-hydroxyhexylsulfamoyl(methyl)amino]propanoate
CID 113351676
methyl 3-[2-(carbamoylamino)ethylsulfamoyl-methylamino]propanoate
CID 83116212
methyl 3-[methyl(piperidin-1-ylsulfamoyl)amino]propanoate
CID 83004152
methyl 3-[4-(2-methoxyethoxy)butylsulfamoyl-methylamino]propanoate
CID 115677926

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate (CID 81039043) is methyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of methyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate?
The InChIKey is LTUDRLJAISUNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O6S2/c1-12(6-5-10(13)18-2)20(16,17)11-8-9-4-3-7-19(9,14)15/h9,11H,3-8H2,1-2H3.
What are the key properties of methyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate?
methyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate has a molecular weight of 328.41 g/mol, XLogP of -1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl-methylamino]propanoate is sourced from PubChem (CID 81039043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).