[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

C23H28N2O6S — CID 35573931

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H28N2O6S/c1-2-30-21-10-6-5-9-20(21)24-22(26)17-31-23(27)18-11-13-19(14-12-18)32(28,29)25-15-7-3-4-8-16-25/h5-6,9-14H,2-4,7-8,15-17H2,1H3,(H,24,26)
InChIKeyDUICBMAEEQATIK-UHFFFAOYSA-N
MW460.55 g/mol
LogP3.45
Rot. Bonds8

About [2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 35573931) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID35573931
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H28N2O6S/c1-2-30-21-10-6-5-9-20(21)24-22(26)17-31-23(27)18-11-13-19(14-12-18)32(28,29)25-15-7-3-4-8-16-25/h5-6,9-14H,2-4,7-8,15-17H2,1H3,(H,24,26)
InChIKeyDUICBMAEEQATIK-UHFFFAOYSA-N
XLogP3.45
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)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

[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557921
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 3952415
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803720
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4803223
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4832314
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2556896
[2-(2-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550543
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4856785
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553575
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557205
[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599302

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 35573931) is [2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is CCOc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is DUICBMAEEQATIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-2-30-21-10-6-5-9-20(21)24-22(26)17-31-23(27)18-11-13-19(14-12-18)32(28,29)25-15-7-3-4-8-16-25/h5-6,9-14H,2-4,7-8,15-17H2,1H3,(H,24,26).
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 460.55 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 35573931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).