methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate

C22H23F3N2O5S — CID 55884354

IUPACmethyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N(C)CCC(=O)OC)c1
InChIInChI=1S/C22H23F3N2O5S/c1-4-12-27(18-9-6-8-17(15-18)22(23,24)25)33(30,31)19-10-5-7-16(14-19)21(29)26(2)13-11-20(28)32-3/h4-10,14-15H,1,11-13H2,2-3H3
InChIKeyBHNCKJHXQDXQHI-UHFFFAOYSA-N
MW484.50 g/mol
LogP3.72
Rot. Bonds9

About methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate

methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate (PubChem CID 55884354) has the molecular formula C22H23F3N2O5S and a molecular weight of 484.50 g/mol. Its IUPAC name is methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate
PubChem CID55884354
Molecular FormulaC22H23F3N2O5S
Molecular Weight484.50 g/mol
Exact Mass484.13
IUPAC Namemethyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N(C)CCC(=O)OC)c1
InChIInChI=1S/C22H23F3N2O5S/c1-4-12-27(18-9-6-8-17(15-18)22(23,24)25)33(30,31)19-10-5-7-16(14-19)21(29)26(2)13-11-20(28)32-3/h4-10,14-15H,1,11-13H2,2-3H3
InChIKeyBHNCKJHXQDXQHI-UHFFFAOYSA-N
XLogP3.72
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 3395491
[(2S)-1-amino-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2550254
N-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 46523547
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 4267951
3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 43002675
3-(3,3-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 55984950
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 4840267
4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 100516677
N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 21176284
methyl 3-[ethyl-[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 61011016
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2083158
N-(2-phenylethyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 16547658

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate (CID 55884354) is methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate is C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N(C)CCC(=O)OC)c1.
What is the InChIKey of methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate?
The InChIKey is BHNCKJHXQDXQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O5S/c1-4-12-27(18-9-6-8-17(15-18)22(23,24)25)33(30,31)19-10-5-7-16(14-19)21(29)26(2)13-11-20(28)32-3/h4-10,14-15H,1,11-13H2,2-3H3.
What are the key properties of methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate?
methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate has a molecular weight of 484.50 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate is sourced from PubChem (CID 55884354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).