methyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate

C21H21F3N2O5S — CID 2444981

IUPACmethyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate
SMILESC=CCN(CC(=O)NCc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N2O5S/c1-3-12-26(32(29,30)18-7-5-4-6-17(18)21(22,23)24)14-19(27)25-13-15-8-10-16(11-9-15)20(28)31-2/h3-11H,1,12-14H2,2H3,(H,25,27)
InChIKeyXIPQVOXDTYENSX-UHFFFAOYSA-N
MW470.47 g/mol
LogP2.99
Rot. Bonds9

About methyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate (PubChem CID 2444981) has the molecular formula C21H21F3N2O5S and a molecular weight of 470.47 g/mol. Its IUPAC name is methyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate
PubChem CID2444981
Molecular FormulaC21H21F3N2O5S
Molecular Weight470.47 g/mol
Exact Mass470.11
IUPAC Namemethyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate
SMILESC=CCN(CC(=O)NCc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N2O5S/c1-3-12-26(32(29,30)18-7-5-4-6-17(18)21(22,23)24)14-19(27)25-13-15-8-10-16(11-9-15)20(28)31-2/h3-11H,1,12-14H2,2H3,(H,25,27)
InChIKeyXIPQVOXDTYENSX-UHFFFAOYSA-N
XLogP2.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 7902269
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 17418244
N-(2-hydroxyethyl)-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide
CID 115622116
N-[(4-fluorophenyl)methyl]-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
CID 113148070
2-[(2-chlorophenyl)sulfonyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 7937663
2-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 2548931
methyl 4-[(3-anilinopropanoylamino)methyl]benzoate
CID 37251734
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 31522157
methyl 2-[tert-butyl(prop-2-enyl)sulfamoyl]benzoate
CID 102920573
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 30233401
N-ethyl-N-(2-methylprop-2-enyl)-2-(trifluoromethyl)benzenesulfonamide
CID 78787053
methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate
CID 8712059

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate (CID 2444981) is methyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate is C=CCN(CC(=O)NCc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate?
The InChIKey is XIPQVOXDTYENSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5S/c1-3-12-26(32(29,30)18-7-5-4-6-17(18)21(22,23)24)14-19(27)25-13-15-8-10-16(11-9-15)20(28)31-2/h3-11H,1,12-14H2,2H3,(H,25,27).
What are the key properties of methyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate has a molecular weight of 470.47 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 2444981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).