[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

C21H23NO6S — CID 7519345

IUPAC[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(C)cc2C)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C21H23NO6S/c1-13-4-8-17(14(2)10-13)18(23)12-28-21(24)15-5-9-19(27-3)20(11-15)29(25,26)22-16-6-7-16/h4-5,8-11,16,22H,6-7,12H2,1-3H3
InChIKeyIUYPOBHNCRBVGF-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.79
Rot. Bonds8

About [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (PubChem CID 7519345) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
PubChem CID7519345
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(C)cc2C)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C21H23NO6S/c1-13-4-8-17(14(2)10-13)18(23)12-28-21(24)15-5-9-19(27-3)20(11-15)29(25,26)22-16-6-7-16/h4-5,8-11,16,22H,6-7,12H2,1-3H3
InChIKeyIUYPOBHNCRBVGF-UHFFFAOYSA-N
XLogP2.79
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate 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

2-methylprop-2-enyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 9380316
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702678
[2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702712
[2-oxo-2-(propylamino)ethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519308
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519331
(3-methoxycarbonylphenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700570
(2-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991073
[(2R)-1-amino-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700551
ethyl 3-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]benzoate
CID 9228353
(3-methylquinoxalin-2-yl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 46819279
[2-(4-methylphenyl)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 55380270
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 55404094

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (CID 7519345) is [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)c2ccc(C)cc2C)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The InChIKey is IUYPOBHNCRBVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-13-4-8-17(14(2)10-13)18(23)12-28-21(24)15-5-9-19(27-3)20(11-15)29(25,26)22-16-6-7-16/h4-5,8-11,16,22H,6-7,12H2,1-3H3.
What are the key properties of [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate has a molecular weight of 417.48 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 7519345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).