4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid

C13H18FNO4S — CID 60950962

IUPAC4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid
SMILESCC(c1ccc(F)cc1)N(C)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C13H18FNO4S/c1-10(11-5-7-12(14)8-6-11)15(2)20(18,19)9-3-4-13(16)17/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyXCXBMWCQIGBHAB-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.01
Rot. Bonds7

About 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid

4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid (PubChem CID 60950962) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid
PubChem CID60950962
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid
SMILESCC(c1ccc(F)cc1)N(C)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C13H18FNO4S/c1-10(11-5-7-12(14)8-6-11)15(2)20(18,19)9-3-4-13(16)17/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyXCXBMWCQIGBHAB-UHFFFAOYSA-N
XLogP2.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid (CID 60950962) is 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid is CC(c1ccc(F)cc1)N(C)S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid?
The InChIKey is XCXBMWCQIGBHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-10(11-5-7-12(14)8-6-11)15(2)20(18,19)9-3-4-13(16)17/h5-8,10H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid?
4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid has a molecular weight of 303.35 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoic acid is sourced from PubChem (CID 60950962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).