methyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate

C9H15N3O4S — CID 55030482

IUPACmethyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cn(C)c(C)n1
InChIInChI=1S/C9H15N3O4S/c1-7-10-8(5-11(7)2)17(14,15)12(3)6-9(13)16-4/h5H,6H2,1-4H3
InChIKeyOUHUUFZYNGKWDK-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.48
Rot. Bonds4

About methyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate

methyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate (PubChem CID 55030482) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is methyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate
PubChem CID55030482
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Namemethyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cn(C)c(C)n1
InChIInChI=1S/C9H15N3O4S/c1-7-10-8(5-11(7)2)17(14,15)12(3)6-9(13)16-4/h5H,6H2,1-4H3
InChIKeyOUHUUFZYNGKWDK-UHFFFAOYSA-N
XLogP-0.48
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate (CID 55030482) is methyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1cn(C)c(C)n1.
What is the InChIKey of methyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate?
The InChIKey is OUHUUFZYNGKWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-7-10-8(5-11(7)2)17(14,15)12(3)6-9(13)16-4/h5H,6H2,1-4H3.
What are the key properties of methyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate?
methyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate has a molecular weight of 261.30 g/mol, XLogP of -0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 55030482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).