4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid

C20H21FN2O5S — CID 56532200

IUPAC4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid
SMILESCc1ccc(N(CCC#N)S(=O)(=O)c2ccc(OCCCC(=O)O)c(F)c2)cc1
InChIInChI=1S/C20H21FN2O5S/c1-15-5-7-16(8-6-15)23(12-3-11-22)29(26,27)17-9-10-19(18(21)14-17)28-13-2-4-20(24)25/h5-10,14H,2-4,12-13H2,1H3,(H,24,25)
InChIKeyLAYLXSBXCIUJFA-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.49
Rot. Bonds10

About 4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid

4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid (PubChem CID 56532200) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid
PubChem CID56532200
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid
SMILESCc1ccc(N(CCC#N)S(=O)(=O)c2ccc(OCCCC(=O)O)c(F)c2)cc1
InChIInChI=1S/C20H21FN2O5S/c1-15-5-7-16(8-6-15)23(12-3-11-22)29(26,27)17-9-10-19(18(21)14-17)28-13-2-4-20(24)25/h5-10,14H,2-4,12-13H2,1H3,(H,24,25)
InChIKeyLAYLXSBXCIUJFA-UHFFFAOYSA-N
XLogP3.49
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid (CID 56532200) is 4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid is Cc1ccc(N(CCC#N)S(=O)(=O)c2ccc(OCCCC(=O)O)c(F)c2)cc1.
What is the InChIKey of 4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid?
The InChIKey is LAYLXSBXCIUJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-15-5-7-16(8-6-15)23(12-3-11-22)29(26,27)17-9-10-19(18(21)14-17)28-13-2-4-20(24)25/h5-10,14H,2-4,12-13H2,1H3,(H,24,25).
What are the key properties of 4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid?
4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid has a molecular weight of 420.46 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-cyanoethyl-(4-methylphenyl)sulfamoyl]-2-fluorophenoxy]butanoic acid is sourced from PubChem (CID 56532200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).