3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid

C16H16FNO4S — CID 25046648

IUPAC3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c17-14-8-6-13(7-9-14)15(10-16(19)20)18-23(21,22)11-12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,19,20)
InChIKeyRCBFMRSVVUEVNG-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.46
Rot. Bonds7

About 3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid

3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid (PubChem CID 25046648) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid
PubChem CID25046648
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c17-14-8-6-13(7-9-14)15(10-16(19)20)18-23(21,22)11-12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,19,20)
InChIKeyRCBFMRSVVUEVNG-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid (CID 25046648) is 3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(NS(=O)(=O)Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid?
The InChIKey is RCBFMRSVVUEVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c17-14-8-6-13(7-9-14)15(10-16(19)20)18-23(21,22)11-12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,19,20).
What are the key properties of 3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid?
3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid has a molecular weight of 337.37 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 25046648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).