[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate

C21H24F2N2O6S — CID 34802118

IUPAC[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)OCC(=O)NCCc1ccc(OC(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H24F2N2O6S/c1-15-5-3-4-6-18(15)25(32(2,28)29)13-20(27)30-14-19(26)24-12-11-16-7-9-17(10-8-16)31-21(22)23/h3-10,21H,11-14H2,1-2H3,(H,24,26)
InChIKeyXMUZODOKAQEBSY-UHFFFAOYSA-N
MW470.49 g/mol
LogP2.26
Rot. Bonds11

About [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate (PubChem CID 34802118) has the molecular formula C21H24F2N2O6S and a molecular weight of 470.49 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
PubChem CID34802118
Molecular FormulaC21H24F2N2O6S
Molecular Weight470.49 g/mol
Exact Mass470.13
IUPAC Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)OCC(=O)NCCc1ccc(OC(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H24F2N2O6S/c1-15-5-3-4-6-18(15)25(32(2,28)29)13-20(27)30-14-19(26)24-12-11-16-7-9-17(10-8-16)31-21(22)23/h3-10,21H,11-14H2,1-2H3,(H,24,26)
InChIKeyXMUZODOKAQEBSY-UHFFFAOYSA-N
XLogP2.26
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508416
2-(2-methyl-N-methylsulfonylanilino)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 18277882
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847365
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405530
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 8578327
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 7613570
[2-(4-chloroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508439
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(N,2,5-trimethylanilino)acetamide
CID 60525094
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508262
[2-(3-methylanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508389
4-O-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015453
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 60672445

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate (CID 34802118) is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate is Cc1ccccc1N(CC(=O)OCC(=O)NCCc1ccc(OC(F)F)cc1)S(C)(=O)=O.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The InChIKey is XMUZODOKAQEBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O6S/c1-15-5-3-4-6-18(15)25(32(2,28)29)13-20(27)30-14-19(26)24-12-11-16-7-9-17(10-8-16)31-21(22)23/h3-10,21H,11-14H2,1-2H3,(H,24,26).
What are the key properties of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate has a molecular weight of 470.49 g/mol, XLogP of 2.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate is sourced from PubChem (CID 34802118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).