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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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).