3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid

C12H14N2O5S — CID 62666959

IUPAC3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid
SMILESN#CCCNS(=O)(=O)c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C12H14N2O5S/c13-7-1-8-14-20(17,18)11-4-2-10(3-5-11)19-9-6-12(15)16/h2-5,14H,1,6,8-9H2,(H,15,16)
InChIKeyITUOSKSMGCGQIV-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.73
Rot. Bonds8

About 3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid

3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid (PubChem CID 62666959) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid
PubChem CID62666959
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid
SMILESN#CCCNS(=O)(=O)c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C12H14N2O5S/c13-7-1-8-14-20(17,18)11-4-2-10(3-5-11)19-9-6-12(15)16/h2-5,14H,1,6,8-9H2,(H,15,16)
InChIKeyITUOSKSMGCGQIV-UHFFFAOYSA-N
XLogP0.73
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253
3-[4-[(2-amino-2-oxoethoxy)sulfamoyl]phenoxy]propanoic acid
CID 115992016
6-[(4-ethoxyphenyl)sulfonylamino]hexanoic acid
CID 43237660
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid
CID 106220067
4-(2-cyanoethylsulfamoyl)-N-ethylbenzamide
CID 47112556
N-[3-(4-cyanophenoxy)propyl]-4-methylbenzenesulfonamide
CID 177415345
3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 55102482
[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490666
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
CID 3127035
6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid
CID 18725228

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid?
The IUPAC name of 3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid (CID 62666959) is 3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid?
The canonical SMILES for 3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid is N#CCCNS(=O)(=O)c1ccc(OCCC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid?
The InChIKey is ITUOSKSMGCGQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c13-7-1-8-14-20(17,18)11-4-2-10(3-5-11)19-9-6-12(15)16/h2-5,14H,1,6,8-9H2,(H,15,16).
What are the key properties of 3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid?
3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid has a molecular weight of 298.32 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid is sourced from PubChem (CID 62666959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).