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

C17H14F4N2O5S — CID 15676596

IUPAC2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C17H14F4N2O5S/c1-9(16(25)26)22-15(24)10-2-5-12(6-3-10)29(27,28)23-11-4-7-14(18)13(8-11)17(19,20)21/h2-9,23H,1H3,(H,22,24)(H,25,26)
InChIKeyDRSKWANWPPEQIY-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.85
Rot. Bonds6

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

2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid (PubChem CID 15676596) has the molecular formula C17H14F4N2O5S and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid
PubChem CID15676596
Molecular FormulaC17H14F4N2O5S
Molecular Weight434.37 g/mol
Exact Mass434.06
IUPAC Name2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C17H14F4N2O5S/c1-9(16(25)26)22-15(24)10-2-5-12(6-3-10)29(27,28)23-11-4-7-14(18)13(8-11)17(19,20)21/h2-9,23H,1H3,(H,22,24)(H,25,26)
InChIKeyDRSKWANWPPEQIY-UHFFFAOYSA-N
XLogP2.85
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3694127
4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-methylbenzamide
CID 47516564
2-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
CID 61457742
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 60596501
methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate
CID 71516349
4-ethoxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 28560515
4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzoic acid
CID 62811238
4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 52544449
N,N-diethyl-4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 47516560
5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide
CID 67899872
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
4-acetyl-N-[4-chloro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3712416

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid (CID 15676596) is 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid is CC(NC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid?
The InChIKey is DRSKWANWPPEQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O5S/c1-9(16(25)26)22-15(24)10-2-5-12(6-3-10)29(27,28)23-11-4-7-14(18)13(8-11)17(19,20)21/h2-9,23H,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid?
2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid has a molecular weight of 434.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 15676596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).