ethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate

C18H16F3NO2S — CID 163762354

IUPACethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(SNc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16F3NO2S/c1-2-24-17(23)10-9-13-5-3-8-16(11-13)25-22-15-7-4-6-14(12-15)18(19,20)21/h3-12,22H,2H2,1H3/b10-9+
InChIKeyLZGNTRCFVPHBIR-MDZDMXLPSA-N
MW367.39 g/mol
LogP5.40
Rot. Bonds6

About ethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate

ethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate (PubChem CID 163762354) has the molecular formula C18H16F3NO2S and a molecular weight of 367.39 g/mol. Its IUPAC name is ethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate
PubChem CID163762354
Molecular FormulaC18H16F3NO2S
Molecular Weight367.39 g/mol
Exact Mass367.09
IUPAC Nameethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(SNc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16F3NO2S/c1-2-24-17(23)10-9-13-5-3-8-16(11-13)25-22-15-7-4-6-14(12-15)18(19,20)21/h3-12,22H,2H2,1H3/b10-9+
InChIKeyLZGNTRCFVPHBIR-MDZDMXLPSA-N
XLogP5.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.39
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate 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

methyl (E)-3-[5-fluoro-2-(phenylsulfamoyl)phenyl]prop-2-enoate
CID 25011437
ethyl (E)-3-[3-(p-tolylsulfonylamino)phenyl]prop-2-enoate
CID 118712491
3-(3-Phenylsulfamoylphenyl)acrylic acid methyl ester
CID 20780482
(E)-Ethyl 3-(3-(N-phenylsulfamoyl)phenyl)acrylate
CID 53487508
Ethyl 3-[2-(p-toluenesulfonamido)phenyl]acrylate
CID 122221092
methyl (E)-3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate
CID 23003214
methyl (E)-3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 23003254
methyl (E)-3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
CID 23003517
methyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
CID 23003571
Methyl 3-[2-(benzenesulfonamido)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 53791111
Methyl 3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
CID 53903586
Methyl 3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
CID 54424079

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate (CID 163762354) is ethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(SNc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of ethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate?
The InChIKey is LZGNTRCFVPHBIR-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16F3NO2S/c1-2-24-17(23)10-9-13-5-3-8-16(11-13)25-22-15-7-4-6-14(12-15)18(19,20)21/h3-12,22H,2H2,1H3/b10-9+.
What are the key properties of ethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate?
ethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate has a molecular weight of 367.39 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate is sourced from PubChem (CID 163762354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).