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

C19H16F4N2O7S — CID 19764013

IUPAC3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)NC(=O)c1ccccc1S(=O)(=O)Nc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C19H16F4N2O7S/c1-32-18(29)14(9-16(26)27)24-17(28)11-4-2-3-5-15(11)33(30,31)25-13-7-6-10(20)8-12(13)19(21,22)23/h2-8,14,25H,9H2,1H3,(H,24,28)(H,26,27)
InChIKeyBOLJSMHEOPGKLX-UHFFFAOYSA-N
MW492.40 g/mol
LogP2.39
Rot. Bonds8

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

3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 19764013) has the molecular formula C19H16F4N2O7S and a molecular weight of 492.40 g/mol. Its IUPAC name is 3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID19764013
Molecular FormulaC19H16F4N2O7S
Molecular Weight492.40 g/mol
Exact Mass492.06
IUPAC Name3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)NC(=O)c1ccccc1S(=O)(=O)Nc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C19H16F4N2O7S/c1-32-18(29)14(9-16(26)27)24-17(28)11-4-2-3-5-15(11)33(30,31)25-13-7-6-10(20)8-12(13)19(21,22)23/h2-8,14,25H,9H2,1H3,(H,24,28)(H,26,27)
InChIKeyBOLJSMHEOPGKLX-UHFFFAOYSA-N
XLogP2.39
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-[4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3773683
2-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 12017862
ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate
CID 15676580
methyl 2-[(2-bromo-4-fluorophenyl)sulfamoyl]benzoate
CID 3831628
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
2-(trifluoromethyl)-N-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 172801513
5-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 51113768
N-(2,4-dimethoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 26979627
2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid
CID 19764016
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid
CID 19764012

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid (CID 19764013) is 3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C(CC(=O)O)NC(=O)c1ccccc1S(=O)(=O)Nc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is BOLJSMHEOPGKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O7S/c1-32-18(29)14(9-16(26)27)24-17(28)11-4-2-3-5-15(11)33(30,31)25-13-7-6-10(20)8-12(13)19(21,22)23/h2-8,14,25H,9H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid?
3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 492.40 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 19764013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).