4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid

C12H16FNO4S — CID 28513599

IUPAC4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C12H16FNO4S/c13-11-5-3-10(4-6-11)7-8-14-19(17,18)9-1-2-12(15)16/h3-6,14H,1-2,7-9H2,(H,15,16)
InChIKeyOSGYTGCIUXSPQJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.15
Rot. Bonds8

About 4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid

4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid (PubChem CID 28513599) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid
PubChem CID28513599
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C12H16FNO4S/c13-11-5-3-10(4-6-11)7-8-14-19(17,18)9-1-2-12(15)16/h3-6,14H,1-2,7-9H2,(H,15,16)
InChIKeyOSGYTGCIUXSPQJ-UHFFFAOYSA-N
XLogP1.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid
CID 1745909
(Z)-6-[(1R,2R,5S)-2-fluoro-5-[[(4-fluorophenyl)sulfonylamino]methyl]cyclopentyl]hex-4-enoic acid
CID 44273402
(Z)-6-[(5S)-5-[[(4-fluorophenyl)sulfonylamino]methyl]cyclopenten-1-yl]hex-4-enoic acid
CID 44273539
3-(2-Phenylethenesulfonamido)propanoic acid
CID 2132791
2-(Phenylmethanesulfonamido)propanoic acid
CID 4083565
6-(2-Phenyl-ethenesulfonylamino)-hexanoic acid
CID 2063494
4-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid
CID 5717798
(Z)-6-[(1R,2S,5S)-2-fluoro-5-[[(4-fluorophenyl)sulfonylamino]methyl]cyclopentyl]hex-4-enoic acid
CID 44273412
(Z)-7-[(5S)-5-[[(4-fluorophenyl)sulfonylamino]methyl]cyclopenten-1-yl]hept-5-enoic acid
CID 44273542
Propanoic acid, 3-sulfino-, compd. with benzeneethanamine (1:2)
CID 3075090
4-Phenylmethanesulfonylamino-butyric acid
CID 1913032
(2S)-3-Methyl-2-(2-phenylethenesulfonamido)butanoic acid
CID 762307

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid?
The IUPAC name of 4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid (CID 28513599) is 4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid is O=C(O)CCCS(=O)(=O)NCCc1ccc(F)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid?
The InChIKey is OSGYTGCIUXSPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c13-11-5-3-10(4-6-11)7-8-14-19(17,18)9-1-2-12(15)16/h3-6,14H,1-2,7-9H2,(H,15,16).
What are the key properties of 4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid?
4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethylsulfamoyl]butanoic acid is sourced from PubChem (CID 28513599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).