methyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate

C20H22FNO4S — CID 68518692

IUPACmethyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCc1c(F)cccc1CC=Cc1ccccc1
InChIInChI=1S/C20H22FNO4S/c1-26-20(23)13-14-27(24,25)22-15-18-17(11-6-12-19(18)21)10-5-9-16-7-3-2-4-8-16/h2-9,11-12,22H,10,13-15H2,1H3
InChIKeyFYMPGRLIJXTJHI-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.06
Rot. Bonds9

About methyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate

methyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate (PubChem CID 68518692) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is methyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate
PubChem CID68518692
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Namemethyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCc1c(F)cccc1CC=Cc1ccccc1
InChIInChI=1S/C20H22FNO4S/c1-26-20(23)13-14-27(24,25)22-15-18-17(11-6-12-19(18)21)10-5-9-16-7-3-2-4-8-16/h2-9,11-12,22H,10,13-15H2,1H3
InChIKeyFYMPGRLIJXTJHI-UHFFFAOYSA-N
XLogP3.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate 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)-5-(2-fluorophenyl)pent-3-enoate
CID 101147953
methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate
CID 61457372
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate
CID 107232004
methyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate
CID 54952544
N-[(2-fluorophenyl)methyl]-2-(2-methoxyethoxy)ethanesulfonamide
CID 110409686
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
3-(3-phenylprop-2-enyl)benzene-1,2-diol
CID 54349288
3-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]propanamide
CID 75407300
methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate
CID 66958561
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
methyl 3-[ethyl(3-phenylprop-2-enyl)amino]propanoate
CID 76931444
methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate
CID 18779052

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate?
The IUPAC name of methyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate (CID 68518692) is methyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate?
The canonical SMILES for methyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate is COC(=O)CCS(=O)(=O)NCc1c(F)cccc1CC=Cc1ccccc1.
What is the InChIKey of methyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate?
The InChIKey is FYMPGRLIJXTJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-26-20(23)13-14-27(24,25)22-15-18-17(11-6-12-19(18)21)10-5-9-16-7-3-2-4-8-16/h2-9,11-12,22H,10,13-15H2,1H3.
What are the key properties of methyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate?
methyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate has a molecular weight of 391.46 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-fluoro-6-(3-phenylprop-2-enyl)phenyl]methylsulfamoyl]propanoate is sourced from PubChem (CID 68518692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).