(E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid

C13H14F3NO4S — CID 25011433

IUPAC(E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H14F3NO4S/c1-8(2)17-22(20,21)11-7-10(13(14,15)16)5-3-9(11)4-6-12(18)19/h3-8,17H,1-2H3,(H,18,19)/b6-4+
InChIKeyMAUQUFHYOPTTMZ-GQCTYLIASA-N
MW337.32 g/mol
LogP2.49
Rot. Bonds5

About (E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 25011433) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is (E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID25011433
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name(E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H14F3NO4S/c1-8(2)17-22(20,21)11-7-10(13(14,15)16)5-3-9(11)4-6-12(18)19/h3-8,17H,1-2H3,(H,18,19)/b6-4+
InChIKeyMAUQUFHYOPTTMZ-GQCTYLIASA-N
XLogP2.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
(2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122069110
2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 122068118
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43240869
(E)-3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171028857
3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 169461005
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 78785998
3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid
CID 68870467
3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid
CID 68716437
(Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid
CID 83971109
(Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one
CID 177494355

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 25011433) is (E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid is CC(C)NS(=O)(=O)c1cc(C(F)(F)F)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is MAUQUFHYOPTTMZ-GQCTYLIASA-N. The full InChI is InChI=1S/C13H14F3NO4S/c1-8(2)17-22(20,21)11-7-10(13(14,15)16)5-3-9(11)4-6-12(18)19/h3-8,17H,1-2H3,(H,18,19)/b6-4+.
What are the key properties of (E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 337.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(propan-2-ylsulfamoyl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 25011433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).