2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid

C13H14F4N2O5S — CID 19764012

IUPAC2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid
SMILESCC(NC(=O)CCS(=O)(=O)Nc1ccc(F)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H14F4N2O5S/c1-7(12(21)22)18-11(20)4-5-25(23,24)19-10-3-2-8(14)6-9(10)13(15,16)17/h2-3,6-7,19H,4-5H2,1H3,(H,18,20)(H,21,22)
InChIKeyHHNNCFCKYCLADB-UHFFFAOYSA-N
MW386.32 g/mol
LogP1.57
Rot. Bonds7

About 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid

2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid (PubChem CID 19764012) has the molecular formula C13H14F4N2O5S and a molecular weight of 386.32 g/mol. Its IUPAC name is 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid
PubChem CID19764012
Molecular FormulaC13H14F4N2O5S
Molecular Weight386.32 g/mol
Exact Mass386.06
IUPAC Name2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid
SMILESCC(NC(=O)CCS(=O)(=O)Nc1ccc(F)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H14F4N2O5S/c1-7(12(21)22)18-11(20)4-5-25(23,24)19-10-3-2-8(14)6-9(10)13(15,16)17/h2-3,6-7,19H,4-5H2,1H3,(H,18,20)(H,21,22)
InChIKeyHHNNCFCKYCLADB-UHFFFAOYSA-N
XLogP1.57
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid?
The IUPAC name of 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid (CID 19764012) is 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid?
The canonical SMILES for 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid is CC(NC(=O)CCS(=O)(=O)Nc1ccc(F)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid?
The InChIKey is HHNNCFCKYCLADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O5S/c1-7(12(21)22)18-11(20)4-5-25(23,24)19-10-3-2-8(14)6-9(10)13(15,16)17/h2-3,6-7,19H,4-5H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid?
2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid has a molecular weight of 386.32 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid is sourced from PubChem (CID 19764012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).