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

C11H9F3N2O4S — CID 65483566

IUPAC2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O4S/c1-6(10(17)18)21(19,20)16-8-3-2-7(5-15)9(4-8)11(12,13)14/h2-4,6,16H,1H3,(H,17,18)
InChIKeyAAXIWQNVZQUYEC-UHFFFAOYSA-N
MW322.26 g/mol
LogP1.79
Rot. Bonds4

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

2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid (PubChem CID 65483566) has the molecular formula C11H9F3N2O4S and a molecular weight of 322.26 g/mol. Its IUPAC name is 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
PubChem CID65483566
Molecular FormulaC11H9F3N2O4S
Molecular Weight322.26 g/mol
Exact Mass322.02
IUPAC Name2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O4S/c1-6(10(17)18)21(19,20)16-8-3-2-7(5-15)9(4-8)11(12,13)14/h2-4,6,16H,1H3,(H,17,18)
InChIKeyAAXIWQNVZQUYEC-UHFFFAOYSA-N
XLogP1.79
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
CID 61457742
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
CID 61454443
N-[4-cyano-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65483984
N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82834936
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
CID 129392471
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea
CID 154749442
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
N-[4-cyano-3-(trifluoromethyl)phenyl]-1-cyclopropylmethanesulfonamide
CID 65484374

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid?
The IUPAC name of 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid (CID 65483566) is 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid?
The canonical SMILES for 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid?
The InChIKey is AAXIWQNVZQUYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O4S/c1-6(10(17)18)21(19,20)16-8-3-2-7(5-15)9(4-8)11(12,13)14/h2-4,6,16H,1H3,(H,17,18).
What are the key properties of 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid?
2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid has a molecular weight of 322.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 65483566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).