2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide

C21H22ClF3N2O4S — CID 31522157

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
SMILESC=CCN(CC(=O)NCCc1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H22ClF3N2O4S/c1-3-12-27(14-20(28)26-11-10-15-6-4-5-7-19(15)31-2)32(29,30)16-8-9-18(22)17(13-16)21(23,24)25/h3-9,13H,1,10-12,14H2,2H3,(H,26,28)
InChIKeyZBHUTXDODYJJPK-UHFFFAOYSA-N
MW490.93 g/mol
LogP3.90
Rot. Bonds10

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide

2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide (PubChem CID 31522157) has the molecular formula C21H22ClF3N2O4S and a molecular weight of 490.93 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
PubChem CID31522157
Molecular FormulaC21H22ClF3N2O4S
Molecular Weight490.93 g/mol
Exact Mass490.09
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
SMILESC=CCN(CC(=O)NCCc1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H22ClF3N2O4S/c1-3-12-27(14-20(28)26-11-10-15-6-4-5-7-19(15)31-2)32(29,30)16-8-9-18(22)17(13-16)21(23,24)25/h3-9,13H,1,10-12,14H2,2H3,(H,26,28)
InChIKeyZBHUTXDODYJJPK-UHFFFAOYSA-N
XLogP3.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.93
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
CID 113148084
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 26055242
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 30233401
4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
CID 111117899
2-[4-chloro-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 109000826
3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100513141
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 30225307
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4239320
2-(N-acetyl-2,5-dichloroanilino)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 113179717
N-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 55327618
2-[2-(2-methoxyphenyl)ethylcarbamoyl-prop-2-enylamino]acetic acid
CID 106262023
2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 7902269

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide (CID 31522157) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide is C=CCN(CC(=O)NCCc1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
The InChIKey is ZBHUTXDODYJJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O4S/c1-3-12-27(14-20(28)26-11-10-15-6-4-5-7-19(15)31-2)32(29,30)16-8-9-18(22)17(13-16)21(23,24)25/h3-9,13H,1,10-12,14H2,2H3,(H,26,28).
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide has a molecular weight of 490.93 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 31522157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).