[4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate

C20H23NO7S — CID 16594814

IUPAC[4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
SMILESCOC(=O)Cc1ccc(OC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)cc1
InChIInChI=1S/C20H23NO7S/c1-13(2)21-29(24,25)18-12-15(7-10-17(18)26-3)20(23)28-16-8-5-14(6-9-16)11-19(22)27-4/h5-10,12-13,21H,11H2,1-4H3
InChIKeyKDYDSOOPWFTESW-UHFFFAOYSA-N
MW421.47 g/mol
LogP2.32
Rot. Bonds8

About [4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate

[4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate (PubChem CID 16594814) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is [4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
PubChem CID16594814
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name[4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
SMILESCOC(=O)Cc1ccc(OC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)cc1
InChIInChI=1S/C20H23NO7S/c1-13(2)21-29(24,25)18-12-15(7-10-17(18)26-3)20(23)28-16-8-5-14(6-9-16)11-19(22)27-4/h5-10,12-13,21H,11H2,1-4H3
InChIKeyKDYDSOOPWFTESW-UHFFFAOYSA-N
XLogP2.32
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate
CID 51536723
(4-phenylphenyl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 16598631
N-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 38038012
N-butan-2-yl-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 45373494
4-methoxy-3-(propan-2-ylsulfamoyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 24623168
4-methoxy-3-(propan-2-ylsulfamoyl)-N-prop-2-ynylbenzamide
CID 39736994
(4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 16592113
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 42984956
[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 46689931
methyl 3-[4-(2-methoxy-2-oxoethyl)phenoxy]sulfonyl-4-methylbenzoate
CID 55565421
N-(4-butylphenyl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 45373539
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate (CID 16594814) is [4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate is COC(=O)Cc1ccc(OC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)cc1.
What is the InChIKey of [4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is KDYDSOOPWFTESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-13(2)21-29(24,25)18-12-15(7-10-17(18)26-3)20(23)28-16-8-5-14(6-9-16)11-19(22)27-4/h5-10,12-13,21H,11H2,1-4H3.
What are the key properties of [4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
[4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 421.47 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-2-oxoethyl)phenyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 16594814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).