methyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate

C8H12ClN3O4S — CID 60745024

IUPACmethyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ncn(C)c1Cl
InChIInChI=1S/C8H12ClN3O4S/c1-12-5-10-8(7(12)9)17(14,15)11-4-3-6(13)16-2/h5,11H,3-4H2,1-2H3
InChIKeyVIOHLFVLZBDOEU-UHFFFAOYSA-N
MW281.72 g/mol
LogP-0.09
Rot. Bonds5

About methyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate

methyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate (PubChem CID 60745024) has the molecular formula C8H12ClN3O4S and a molecular weight of 281.72 g/mol. Its IUPAC name is methyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate
PubChem CID60745024
Molecular FormulaC8H12ClN3O4S
Molecular Weight281.72 g/mol
Exact Mass281.02
IUPAC Namemethyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ncn(C)c1Cl
InChIInChI=1S/C8H12ClN3O4S/c1-12-5-10-8(7(12)9)17(14,15)11-4-3-6(13)16-2/h5,11H,3-4H2,1-2H3
InChIKeyVIOHLFVLZBDOEU-UHFFFAOYSA-N
XLogP-0.09
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-aminopropyl)-5-chloro-1-methylimidazole-4-sulfonamide
CID 61247762
N-(4-aminobutyl)-5-chloro-1-methylimidazole-4-sulfonamide
CID 61250573
5-chloro-N-(2-methoxypropyl)-1-methylimidazole-4-sulfonamide
CID 102697795
5-chloro-N-(4-hydroxypentyl)-1-methylimidazole-4-sulfonamide
CID 107271238
methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62957497
5-chloro-1-methyl-N-(3-methylsulfanylpropyl)imidazole-4-sulfonamide
CID 63965435
5-chloro-N-[2-(ethylsulfamoyl)ethyl]-1-methylimidazole-4-sulfonamide
CID 113233818
5-chloro-1-methyl-N-(4,4,4-trifluorobutyl)imidazole-4-sulfonamide
CID 79040358
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide
CID 103834891
5-chloro-N-(5-hydroxy-4-methylpentyl)-1-methylimidazole-4-sulfonamide
CID 103858809
5-chloro-N-(3-hydroxy-2-methylpropyl)-1-methylimidazole-4-sulfonamide
CID 65035723
5-chloro-N-(2-hydroxy-2-methylbutyl)-1-methylimidazole-4-sulfonamide
CID 65107131

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate (CID 60745024) is methyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)c1ncn(C)c1Cl.
What is the InChIKey of methyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate?
The InChIKey is VIOHLFVLZBDOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O4S/c1-12-5-10-8(7(12)9)17(14,15)11-4-3-6(13)16-2/h5,11H,3-4H2,1-2H3.
What are the key properties of methyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate?
methyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate has a molecular weight of 281.72 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]propanoate is sourced from PubChem (CID 60745024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).