methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate

C12H23NO6S — CID 61459374

IUPACmethyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate
SMILESCCOC(=O)CCS(=O)(=O)NCCCCCC(=O)OC
InChIInChI=1S/C12H23NO6S/c1-3-19-12(15)8-10-20(16,17)13-9-6-4-5-7-11(14)18-2/h13H,3-10H2,1-2H3
InChIKeyCSTMNQMMOCWAFX-UHFFFAOYSA-N
MW309.38 g/mol
LogP0.59
Rot. Bonds11

About methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate

methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate (PubChem CID 61459374) has the molecular formula C12H23NO6S and a molecular weight of 309.38 g/mol. Its IUPAC name is methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate
PubChem CID61459374
Molecular FormulaC12H23NO6S
Molecular Weight309.38 g/mol
Exact Mass309.12
IUPAC Namemethyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate
SMILESCCOC(=O)CCS(=O)(=O)NCCCCCC(=O)OC
InChIInChI=1S/C12H23NO6S/c1-3-19-12(15)8-10-20(16,17)13-9-6-4-5-7-11(14)18-2/h13H,3-10H2,1-2H3
InChIKeyCSTMNQMMOCWAFX-UHFFFAOYSA-N
XLogP0.59
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-(cyclopropylamino)propylsulfamoyl]propanoate
CID 54951121
ethyl 3-(2-cyanoethylsulfamoyl)propanoate
CID 62653299
methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate
CID 54951863
methyl 3-[(2-ethoxy-2-oxoethyl)sulfonylamino]propanoate
CID 61457245
methyl 3-[3-(4-aminocyclohexyl)oxypropylsulfamoyl]propanoate
CID 63869662
diethyl icosanedioate
CID 5058538
2-[2-[(3-ethoxy-3-oxopropyl)sulfonylamino]ethoxy]acetic acid
CID 79457741
methyl 4-(3-iodopropylsulfamoyl)butanoate
CID 106442100
methyl 6-(2-trimethylsilylethylsulfamoyl)hexanoate
CID 99802832
4-O-ethyl 1-O-methyl butanedioate
CID 522068
diethyl hexanedioate
CID 160747628
ethyl 6-(methylamino)hexanoate;hydrochloride
CID 87871170

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate?
The IUPAC name of methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate (CID 61459374) is methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate?
The canonical SMILES for methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate is CCOC(=O)CCS(=O)(=O)NCCCCCC(=O)OC.
What is the InChIKey of methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate?
The InChIKey is CSTMNQMMOCWAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO6S/c1-3-19-12(15)8-10-20(16,17)13-9-6-4-5-7-11(14)18-2/h13H,3-10H2,1-2H3.
What are the key properties of methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate?
methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate has a molecular weight of 309.38 g/mol, XLogP of 0.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate is sourced from PubChem (CID 61459374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).