(2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate

C23H27NO9S — CID 89455589

IUPAC(2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate
SMILESCOc1ccc(C(=O)OCC(=O)OCc2ccccc2)cc1NS(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO9S/c1-23(2,3)33-21(26)15-34(28,29)24-18-12-17(10-11-19(18)30-4)22(27)32-14-20(25)31-13-16-8-6-5-7-9-16/h5-12,24H,13-15H2,1-4H3
InChIKeyJHBCJHFAUKCQBY-UHFFFAOYSA-N
MW493.53 g/mol
LogP2.68
Rot. Bonds10

About (2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate

(2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate (PubChem CID 89455589) has the molecular formula C23H27NO9S and a molecular weight of 493.53 g/mol. Its IUPAC name is (2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate.

Molecular Properties

Compound Name(2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate
PubChem CID89455589
Molecular FormulaC23H27NO9S
Molecular Weight493.53 g/mol
Exact Mass493.14
IUPAC Name(2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate
SMILESCOc1ccc(C(=O)OCC(=O)OCc2ccccc2)cc1NS(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO9S/c1-23(2,3)33-21(26)15-34(28,29)24-18-12-17(10-11-19(18)30-4)22(27)32-14-20(25)31-13-16-8-6-5-7-9-16/h5-12,24H,13-15H2,1-4H3
InChIKeyJHBCJHFAUKCQBY-UHFFFAOYSA-N
XLogP2.68
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate with MolForge

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Related Compounds

2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid
CID 89455945
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
benzyl 4-methoxy-3-(2-methoxy-2-oxoethoxy)benzoate
CID 52644904
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
CID 43050866
tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 10671409
benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722340
(2-oxo-2-propan-2-yloxyethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 55441877
methyl 3-(benzenesulfonamido)-4-methoxybenzoate
CID 3804370
4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid
CID 54432785
3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid
CID 89455462
(2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate
CID 174724914
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate?
The IUPAC name of (2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate (CID 89455589) is (2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate.
What is the SMILES notation for (2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate?
The canonical SMILES for (2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate is COc1ccc(C(=O)OCC(=O)OCc2ccccc2)cc1NS(=O)(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of (2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate?
The InChIKey is JHBCJHFAUKCQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO9S/c1-23(2,3)33-21(26)15-34(28,29)24-18-12-17(10-11-19(18)30-4)22(27)32-14-20(25)31-13-16-8-6-5-7-9-16/h5-12,24H,13-15H2,1-4H3.
What are the key properties of (2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate?
(2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate has a molecular weight of 493.53 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate is sourced from PubChem (CID 89455589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).