methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate

C9H15N3O4S — CID 62062661

IUPACmethyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1cn(C)c(C)n1
InChIInChI=1S/C9H15N3O4S/c1-7-11-8(6-12(7)2)17(14,15)10-5-4-9(13)16-3/h6,10H,4-5H2,1-3H3
InChIKeyJQEPIFPFTVTTKR-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.43
Rot. Bonds5

About methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate

methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate (PubChem CID 62062661) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate
PubChem CID62062661
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Namemethyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1cn(C)c(C)n1
InChIInChI=1S/C9H15N3O4S/c1-7-11-8(6-12(7)2)17(14,15)10-5-4-9(13)16-3/h6,10H,4-5H2,1-3H3
InChIKeyJQEPIFPFTVTTKR-UHFFFAOYSA-N
XLogP-0.43
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate
CID 47092510
methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate
CID 62062662
(2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119370897
N-(3-amino-4-methoxybutyl)-1,2-dimethylimidazole-4-sulfonamide
CID 114163160
N-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide
CID 119647259
1,2-dimethyl-N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]imidazole-4-sulfonamide;hydrochloride
CID 119545803
N-[3-(aminomethyl)pentan-3-yl]-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanamide;hydrochloride
CID 119571128
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-N-pyrrolidin-3-ylpropanamide
CID 119452987
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-N-(2-piperazin-1-ylethyl)propanamide
CID 119448052
N-[(2S)-2-hydroxypropyl]-1,2-dimethylimidazole-4-sulfonamide
CID 83031032
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid
CID 62675545
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 66167715

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate (CID 62062661) is methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)c1cn(C)c(C)n1.
What is the InChIKey of methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate?
The InChIKey is JQEPIFPFTVTTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-7-11-8(6-12(7)2)17(14,15)10-5-4-9(13)16-3/h6,10H,4-5H2,1-3H3.
What are the key properties of methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate?
methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate has a molecular weight of 261.30 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate is sourced from PubChem (CID 62062661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).