3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid

C16H16FNO4S — CID 166224473

IUPAC3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNS(=O)(=O)Cc2ccccc2F)c1
InChIInChI=1S/C16H16FNO4S/c17-15-7-2-1-5-14(15)11-23(21,22)18-9-8-12-4-3-6-13(10-12)16(19)20/h1-7,10,18H,8-9,11H2,(H,19,20)
InChIKeyVHCJHWJJHLDWOA-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.19
Rot. Bonds7

About 3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid

3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid (PubChem CID 166224473) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid
PubChem CID166224473
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNS(=O)(=O)Cc2ccccc2F)c1
InChIInChI=1S/C16H16FNO4S/c17-15-7-2-1-5-14(15)11-23(21,22)18-9-8-12-4-3-6-13(10-12)16(19)20/h1-7,10,18H,8-9,11H2,(H,19,20)
InChIKeyVHCJHWJJHLDWOA-UHFFFAOYSA-N
XLogP2.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid
CID 166224462
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid
CID 146090755
N-[2-(4-chlorophenyl)ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 51133224
4-fluoro-3-(2-phenylethylsulfamoyl)benzoic acid
CID 3490945
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
N-[2-[4-(dimethylamino)phenyl]ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 16890483
3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid
CID 166224471
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
CID 106390646

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid (CID 166224473) is 3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid is O=C(O)c1cccc(CCNS(=O)(=O)Cc2ccccc2F)c1.
What is the InChIKey of 3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid?
The InChIKey is VHCJHWJJHLDWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c17-15-7-2-1-5-14(15)11-23(21,22)18-9-8-12-4-3-6-13(10-12)16(19)20/h1-7,10,18H,8-9,11H2,(H,19,20).
What are the key properties of 3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid?
3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid has a molecular weight of 337.37 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid is sourced from PubChem (CID 166224473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).