methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate

C17H14F3NO2S — CID 145156813

IUPACmethyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO2S/c1-23-16(22)10-9-12-5-2-3-8-15(12)21-24-14-7-4-6-13(11-14)17(18,19)20/h2-11,21H,1H3/b10-9+
InChIKeyMYAWYJAENJRAKX-MDZDMXLPSA-N
MW353.37 g/mol
LogP5.01
Rot. Bonds5

About methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate

methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate (PubChem CID 145156813) has the molecular formula C17H14F3NO2S and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate
PubChem CID145156813
Molecular FormulaC17H14F3NO2S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Namemethyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO2S/c1-23-16(22)10-9-12-5-2-3-8-15(12)21-24-14-7-4-6-13(11-14)17(18,19)20/h2-11,21H,1H3/b10-9+
InChIKeyMYAWYJAENJRAKX-MDZDMXLPSA-N
XLogP5.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.37
LogP ≤ 55.01
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 methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]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
methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate
CID 155933706
ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate
CID 155933717
dimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
CID 166444380
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 trans-2-phenylsulfonylamino-5-(trifluoromethyl)cinnamate
CID 15453701
Letermovir Impurity 73
CID 23003213
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
(E)-Methyl 3-(2-amino-4-fluorophenyl)acrylate
CID 23003313

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate (CID 145156813) is methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1NSc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate?
The InChIKey is MYAWYJAENJRAKX-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H14F3NO2S/c1-23-16(22)10-9-12-5-2-3-8-15(12)21-24-14-7-4-6-13(11-14)17(18,19)20/h2-11,21H,1H3/b10-9+.
What are the key properties of methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate?
methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate has a molecular weight of 353.37 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 145156813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).