methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate

C10H14ClN3O6S — CID 62957497

IUPACmethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)S(=O)(=O)c1ncn(C)c1Cl
InChIInChI=1S/C10H14ClN3O6S/c1-13-6-12-10(9(13)11)21(17,18)14(4-7(15)19-2)5-8(16)20-3/h6H,4-5H2,1-3H3
InChIKeyDVOILLVSKGBQFE-UHFFFAOYSA-N
MW339.76 g/mol
LogP-0.59
Rot. Bonds6

About methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 62957497) has the molecular formula C10H14ClN3O6S and a molecular weight of 339.76 g/mol. Its IUPAC name is methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID62957497
Molecular FormulaC10H14ClN3O6S
Molecular Weight339.76 g/mol
Exact Mass339.03
IUPAC Namemethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)S(=O)(=O)c1ncn(C)c1Cl
InChIInChI=1S/C10H14ClN3O6S/c1-13-6-12-10(9(13)11)21(17,18)14(4-7(15)19-2)5-8(16)20-3/h6H,4-5H2,1-3H3
InChIKeyDVOILLVSKGBQFE-UHFFFAOYSA-N
XLogP-0.59
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 62957497) is methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)S(=O)(=O)c1ncn(C)c1Cl.
What is the InChIKey of methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is DVOILLVSKGBQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O6S/c1-13-6-12-10(9(13)11)21(17,18)14(4-7(15)19-2)5-8(16)20-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 339.76 g/mol, XLogP of -0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 62957497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).