methyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate

C14H23NO7S — CID 137371865

IUPACmethyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate
SMILESCCOC(=O)CNS(=O)(=O)C1CCC(C(=O)CC(=O)OC)CC1
InChIInChI=1S/C14H23NO7S/c1-3-22-14(18)9-15-23(19,20)11-6-4-10(5-7-11)12(16)8-13(17)21-2/h10-11,15H,3-9H2,1-2H3
InChIKeyJIIYFKOPCHCSSI-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.16
Rot. Bonds8

About methyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate

methyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate (PubChem CID 137371865) has the molecular formula C14H23NO7S and a molecular weight of 349.41 g/mol. Its IUPAC name is methyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate
PubChem CID137371865
Molecular FormulaC14H23NO7S
Molecular Weight349.41 g/mol
Exact Mass349.12
IUPAC Namemethyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate
SMILESCCOC(=O)CNS(=O)(=O)C1CCC(C(=O)CC(=O)OC)CC1
InChIInChI=1S/C14H23NO7S/c1-3-22-14(18)9-15-23(19,20)11-6-4-10(5-7-11)12(16)8-13(17)21-2/h10-11,15H,3-9H2,1-2H3
InChIKeyJIIYFKOPCHCSSI-UHFFFAOYSA-N
XLogP0.16
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate (CID 137371865) is methyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate is CCOC(=O)CNS(=O)(=O)C1CCC(C(=O)CC(=O)OC)CC1.
What is the InChIKey of methyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate?
The InChIKey is JIIYFKOPCHCSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO7S/c1-3-22-14(18)9-15-23(19,20)11-6-4-10(5-7-11)12(16)8-13(17)21-2/h10-11,15H,3-9H2,1-2H3.
What are the key properties of methyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate?
methyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate has a molecular weight of 349.41 g/mol, XLogP of 0.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-ethoxy-2-oxoethyl)sulfamoyl]cyclohexyl]-3-oxopropanoate is sourced from PubChem (CID 137371865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).