methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate

C14H21NO5S — CID 18779052

IUPACmethyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCCOCCc1ccccc1
InChIInChI=1S/C14H21NO5S/c1-19-14(16)8-12-21(17,18)15-9-11-20-10-7-13-5-3-2-4-6-13/h2-6,15H,7-12H2,1H3
InChIKeyKRMYTFGSRJIFRW-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.73
Rot. Bonds10

About methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate

methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate (PubChem CID 18779052) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate
PubChem CID18779052
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCCOCCc1ccccc1
InChIInChI=1S/C14H21NO5S/c1-19-14(16)8-12-21(17,18)15-9-11-20-10-7-13-5-3-2-4-6-13/h2-6,15H,7-12H2,1H3
InChIKeyKRMYTFGSRJIFRW-UHFFFAOYSA-N
XLogP0.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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acetylene;methoxymethane;methyl 3-phenylpropanoate
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2-chloro-N-(2-phenylmethoxyethyl)ethanesulfonamide
CID 131007900
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate
CID 107232004
2-(2-methoxyethoxy)ethylbenzene
CID 21135488
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate?
The IUPAC name of methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate (CID 18779052) is methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate?
The canonical SMILES for methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate is COC(=O)CCS(=O)(=O)NCCOCCc1ccccc1.
What is the InChIKey of methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate?
The InChIKey is KRMYTFGSRJIFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-19-14(16)8-12-21(17,18)15-9-11-20-10-7-13-5-3-2-4-6-13/h2-6,15H,7-12H2,1H3.
What are the key properties of methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate?
methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate has a molecular weight of 315.39 g/mol, XLogP of 0.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate is sourced from PubChem (CID 18779052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).