[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

C25H24N2O6S — CID 42460546

IUPAC[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCc1ccc(Oc2ccccc2NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H24N2O6S/c1-19-11-13-21(14-12-19)33-23-10-6-5-9-22(23)27-24(28)18-32-25(29)17-26-34(30,31)16-15-20-7-3-2-4-8-20/h2-16,26H,17-18H2,1H3,(H,27,28)/b16-15+
InChIKeyLDHGBWRDVDVHMA-FOCLMDBBSA-N
MW480.54 g/mol
LogP3.86
Rot. Bonds10

About [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (PubChem CID 42460546) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
PubChem CID42460546
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCc1ccc(Oc2ccccc2NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H24N2O6S/c1-19-11-13-21(14-12-19)33-23-10-6-5-9-22(23)27-24(28)18-32-25(29)17-26-34(30,31)16-15-20-7-3-2-4-8-20/h2-16,26H,17-18H2,1H3,(H,27,28)/b16-15+
InChIKeyLDHGBWRDVDVHMA-FOCLMDBBSA-N
XLogP3.86
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826957
[2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18281560
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-phenylethenylsulfonylamino)acetate
CID 3286515
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2545965
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18276091
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954271
phenacyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954263
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 8892232
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 4847149
propyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 35522147
[2-oxo-2-(2-phenoxyanilino)ethyl] (E)-3-phenylprop-2-enoate
CID 7860923
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 9292365

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The IUPAC name of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (CID 42460546) is [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is Cc1ccc(Oc2ccccc2NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The InChIKey is LDHGBWRDVDVHMA-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-19-11-13-21(14-12-19)33-23-10-6-5-9-22(23)27-24(28)18-32-25(29)17-26-34(30,31)16-15-20-7-3-2-4-8-20/h2-16,26H,17-18H2,1H3,(H,27,28)/b16-15+.
What are the key properties of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate has a molecular weight of 480.54 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is sourced from PubChem (CID 42460546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).