3-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid

C15H13F2NO4S — CID 45439084

IUPAC3-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C15H13F2NO4S/c16-11-6-12(17)8-13(7-11)23(21,22)18-14(9-15(19)20)10-4-2-1-3-5-10/h1-8,14,18H,9H2,(H,19,20)
InChIKeyDAJJXHRMJCRACT-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.46
Rot. Bonds6

About 3-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid

3-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 45439084) has the molecular formula C15H13F2NO4S and a molecular weight of 341.34 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID45439084
Molecular FormulaC15H13F2NO4S
Molecular Weight341.34 g/mol
Exact Mass341.05
IUPAC Name3-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C15H13F2NO4S/c16-11-6-12(17)8-13(7-11)23(21,22)18-14(9-15(19)20)10-4-2-1-3-5-10/h1-8,14,18H,9H2,(H,19,20)
InChIKeyDAJJXHRMJCRACT-UHFFFAOYSA-N
XLogP2.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
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-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid (CID 45439084) is 3-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid is O=C(O)CC(NS(=O)(=O)c1cc(F)cc(F)c1)c1ccccc1.
What is the InChIKey of 3-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is DAJJXHRMJCRACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO4S/c16-11-6-12(17)8-13(7-11)23(21,22)18-14(9-15(19)20)10-4-2-1-3-5-10/h1-8,14,18H,9H2,(H,19,20).
What are the key properties of 3-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid?
3-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 341.34 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 45439084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).