[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate

C23H29ClN2O6S — CID 42979612

IUPAC[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)cc1
InChIInChI=1S/C23H29ClN2O6S/c1-6-31-18-10-7-16(8-11-18)14-26(5)21(27)15-32-22(28)17-9-12-19(24)20(13-17)33(29,30)25-23(2,3)4/h7-13,25H,6,14-15H2,1-5H3
InChIKeyXXDKGGPSHXDNPY-UHFFFAOYSA-N
MW497.01 g/mol
LogP3.63
Rot. Bonds9

About [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate

[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate (PubChem CID 42979612) has the molecular formula C23H29ClN2O6S and a molecular weight of 497.01 g/mol. Its IUPAC name is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
PubChem CID42979612
Molecular FormulaC23H29ClN2O6S
Molecular Weight497.01 g/mol
Exact Mass496.14
IUPAC Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)cc1
InChIInChI=1S/C23H29ClN2O6S/c1-6-31-18-10-7-16(8-11-18)14-26(5)21(27)15-32-22(28)17-9-12-19(24)20(13-17)33(29,30)25-23(2,3)4/h7-13,25H,6,14-15H2,1-5H3
InChIKeyXXDKGGPSHXDNPY-UHFFFAOYSA-N
XLogP3.63
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.01
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate 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-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558699
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 55304084
[2-[butyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 9332349
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55385868
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390239
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257405
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764973
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 42979506
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903773
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888336
methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate
CID 55598676
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823635

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate (CID 42979612) is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate is CCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)cc1.
What is the InChIKey of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
The InChIKey is XXDKGGPSHXDNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O6S/c1-6-31-18-10-7-16(8-11-18)14-26(5)21(27)15-32-22(28)17-9-12-19(24)20(13-17)33(29,30)25-23(2,3)4/h7-13,25H,6,14-15H2,1-5H3.
What are the key properties of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate has a molecular weight of 497.01 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 42979612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).