[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate

C21H25NO7S — CID 2505649

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H25NO7S/c1-5-22(6-2)30(25,26)17-9-7-8-16(12-17)21(24)29-14-18(23)15-10-11-19(27-3)20(13-15)28-4/h7-13H,5-6,14H2,1-4H3
InChIKeyAKWLRBZPNGEZID-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.77
Rot. Bonds10

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (PubChem CID 2505649) has the molecular formula C21H25NO7S and a molecular weight of 435.50 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
PubChem CID2505649
Molecular FormulaC21H25NO7S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H25NO7S/c1-5-22(6-2)30(25,26)17-9-7-8-16(12-17)21(24)29-14-18(23)15-10-11-19(27-3)20(13-15)28-4/h7-13H,5-6,14H2,1-4H3
InChIKeyAKWLRBZPNGEZID-UHFFFAOYSA-N
XLogP2.77
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587682
3-[[1-(3,4-dimethoxyphenyl)ethenylamino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 2692154
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505781
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 41072188
[2-(4-ethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 31197087
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 32829104
cyanomethyl 3-(diethylsulfamoyl)benzoate
CID 2505913
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512574
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (CID 2505649) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is AKWLRBZPNGEZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7S/c1-5-22(6-2)30(25,26)17-9-7-8-16(12-17)21(24)29-14-18(23)15-10-11-19(27-3)20(13-15)28-4/h7-13H,5-6,14H2,1-4H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 435.50 g/mol, XLogP of 2.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2505649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).