[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate

C20H20N2O6S — CID 7653682

IUPAC[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccccc2C#N)cc1
InChIInChI=1S/C20H20N2O6S/c1-3-27-17-10-8-15(9-11-17)20(24)14(2)28-19(23)13-22-29(25,26)18-7-5-4-6-16(18)12-21/h4-11,14,22H,3,13H2,1-2H3/t14-/m1/s1
InChIKeyZLZKFUQBSSGSBX-CQSZACIVSA-N
MW416.46 g/mol
LogP2.05
Rot. Bonds9

About [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate (PubChem CID 7653682) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate
PubChem CID7653682
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccccc2C#N)cc1
InChIInChI=1S/C20H20N2O6S/c1-3-27-17-10-8-15(9-11-17)20(24)14(2)28-19(23)13-22-29(25,26)18-7-5-4-6-16(18)12-21/h4-11,14,22H,3,13H2,1-2H3/t14-/m1/s1
InChIKeyZLZKFUQBSSGSBX-CQSZACIVSA-N
XLogP2.05
TPSA122.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653269
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 9458294
2-[(2-cyanophenyl)sulfonylamino]-N-(4-ethoxyphenyl)acetamide
CID 9410662
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925423
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657333
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate
CID 7956730
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 55320179
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653300
2-cyano-N-[2-(2-ethoxyphenyl)ethyl]benzenesulfonamide
CID 3764247
2-cyano-N-[[4-(2-methylpropoxy)phenyl]methyl]benzenesulfonamide
CID 110781168
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884811

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
The IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate (CID 7653682) is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
The canonical SMILES for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate is CCOc1ccc(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccccc2C#N)cc1.
What is the InChIKey of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
The InChIKey is ZLZKFUQBSSGSBX-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-3-27-17-10-8-15(9-11-17)20(24)14(2)28-19(23)13-22-29(25,26)18-7-5-4-6-16(18)12-21/h4-11,14,22H,3,13H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate has a molecular weight of 416.46 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate is sourced from PubChem (CID 7653682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).