[2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate

C21H25NO7S — CID 41072188

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc(OC)cc2)ccc1OC
InChIInChI=1S/C21H25NO7S/c1-5-22(6-2)30(25,26)20-13-16(9-12-19(20)28-4)21(24)29-14-18(23)15-7-10-17(27-3)11-8-15/h7-13H,5-6,14H2,1-4H3
InChIKeyBBHSKSPAJGDJII-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.77
Rot. Bonds10

About [2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate

[2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate (PubChem CID 41072188) has the molecular formula C21H25NO7S and a molecular weight of 435.50 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
PubChem CID41072188
Molecular FormulaC21H25NO7S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc(OC)cc2)ccc1OC
InChIInChI=1S/C21H25NO7S/c1-5-22(6-2)30(25,26)20-13-16(9-12-19(20)28-4)21(24)29-14-18(23)15-7-10-17(27-3)11-8-15/h7-13H,5-6,14H2,1-4H3
InChIKeyBBHSKSPAJGDJII-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-(4-ethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 31197087
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512574
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 1322449
[2-(4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 41072245
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512585
[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510708
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505649
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 42981152
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512597
[2-(4-methoxyphenyl)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991637
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512591
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 42070012

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate (CID 41072188) is [2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc(OC)cc2)ccc1OC.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate?
The InChIKey is BBHSKSPAJGDJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7S/c1-5-22(6-2)30(25,26)20-13-16(9-12-19(20)28-4)21(24)29-14-18(23)15-7-10-17(27-3)11-8-15/h7-13H,5-6,14H2,1-4H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate 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-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 41072188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).