2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid

C17H14F4N2O5S — CID 19764014

IUPAC2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(CS(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F4N2O5S/c18-14-6-5-12(7-13(14)17(19,20)21)23-29(27,28)9-10-1-3-11(4-2-10)16(26)22-8-15(24)25/h1-7,23H,8-9H2,(H,22,26)(H,24,25)
InChIKeyIYGFRSPCYXXARR-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.60
Rot. Bonds7

About 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid

2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid (PubChem CID 19764014) 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]sulfamoylmethyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid
PubChem CID19764014
Molecular FormulaC17H14F4N2O5S
Molecular Weight434.37 g/mol
Exact Mass434.06
IUPAC Name2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(CS(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F4N2O5S/c18-14-6-5-12(7-13(14)17(19,20)21)23-29(27,28)9-10-1-3-11(4-2-10)16(26)22-8-15(24)25/h1-7,23H,8-9H2,(H,22,26)(H,24,25)
InChIKeyIYGFRSPCYXXARR-UHFFFAOYSA-N
XLogP2.60
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid
CID 19763992
4-fluoro-N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64996833
methyl 2-[[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetate
CID 60596590
N-[4-amino-3-(trifluoromethyl)phenyl]-1-phenylmethanesulfonamide
CID 16776379
3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid
CID 61228436
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid
CID 15676596
4-acetyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3694127
2-[[4-(difluoromethylsulfonylamino)benzoyl]amino]acetic acid
CID 28550291
2-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
CID 61457742
2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid
CID 45435057
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-(methylsulfonylmethyl)benzamide
CID 17483539

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid (CID 19764014) is 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(CS(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid?
The InChIKey is IYGFRSPCYXXARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O5S/c18-14-6-5-12(7-13(14)17(19,20)21)23-29(27,28)9-10-1-3-11(4-2-10)16(26)22-8-15(24)25/h1-7,23H,8-9H2,(H,22,26)(H,24,25).
What are the key properties of 2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid?
2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid has a molecular weight of 434.37 g/mol, XLogP of 2.60, 7 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]sulfamoylmethyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 19764014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).