3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid

C13H19NO6S — CID 60949142

IUPAC3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid
SMILESCOc1ccc(OCCN(C)S(=O)(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H19NO6S/c1-14(21(17,18)10-7-13(15)16)8-9-20-12-5-3-11(19-2)4-6-12/h3-6H,7-10H2,1-2H3,(H,15,16)
InChIKeyGXXZQDJKKIFTRY-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.81
Rot. Bonds9

About 3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid

3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid (PubChem CID 60949142) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid
PubChem CID60949142
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid
SMILESCOc1ccc(OCCN(C)S(=O)(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H19NO6S/c1-14(21(17,18)10-7-13(15)16)8-9-20-12-5-3-11(19-2)4-6-12/h3-6H,7-10H2,1-2H3,(H,15,16)
InChIKeyGXXZQDJKKIFTRY-UHFFFAOYSA-N
XLogP0.81
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[methyl(2-phenoxyethyl)sulfamoyl]butanoic acid
CID 60953631
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid
CID 82180471
N-[2-(4-fluorophenoxy)ethyl]-N-methylpropane-1-sulfonamide
CID 61383893
methyl 3-[2-(4-methoxyphenoxy)ethyl-methylamino]propanoate
CID 60654331
N-(2-hydroxyethyl)-3-(4-methoxyphenoxy)-N-methylpropanamide
CID 60652618
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 78794099
N-[2-(4-fluorophenoxy)ethyl]-N-methylethanesulfonamide
CID 61363430
methyl 3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]benzoate
CID 31763548
2-[3-(4-methoxyphenoxy)propanoyl-propylamino]acetic acid
CID 61013285
3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180535
4-(4-methoxyphenoxy)-N-methyl-N-propan-2-ylbutanamide
CID 86920290
2-(2-methoxyethoxy)-N-[2-(4-methoxyphenoxy)ethyl]-N-methylacetamide
CID 103602421

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid?
The IUPAC name of 3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid (CID 60949142) is 3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid is COc1ccc(OCCN(C)S(=O)(=O)CCC(=O)O)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid?
The InChIKey is GXXZQDJKKIFTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-14(21(17,18)10-7-13(15)16)8-9-20-12-5-3-11(19-2)4-6-12/h3-6H,7-10H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid?
3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid is sourced from PubChem (CID 60949142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).