[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

C23H28N2O5S — CID 42970407

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC1CCC(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CC1
InChIInChI=1S/C23H28N2O5S/c1-17-11-13-19(14-12-17)24-22(26)16-30-23(27)18-7-6-10-21(15-18)31(28,29)25(2)20-8-4-3-5-9-20/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,24,26)
InChIKeyWPKDGGUZBCYJJK-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.36
Rot. Bonds7

About [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 42970407) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID42970407
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC1CCC(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CC1
InChIInChI=1S/C23H28N2O5S/c1-17-11-13-19(14-12-17)24-22(26)16-30-23(27)18-7-6-10-21(15-18)31(28,29)25(2)20-8-4-3-5-9-20/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,24,26)
InChIKeyWPKDGGUZBCYJJK-UHFFFAOYSA-N
XLogP3.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]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-(cyclopropylamino)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2579762
[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577529
[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528872
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577548
2-chloroprop-2-enyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 27011553
[2-(cyclopentylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753771
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 4803894
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577669
[2-(cyclopropylamino)-2-oxoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598669
[2-(2-methoxyanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2348338
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577473
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2407936

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (CID 42970407) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is CC1CCC(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CC1.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is WPKDGGUZBCYJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-17-11-13-19(14-12-17)24-22(26)16-30-23(27)18-7-6-10-21(15-18)31(28,29)25(2)20-8-4-3-5-9-20/h3-10,15,17,19H,11-14,16H2,1-2H3,(H,24,26).
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 444.55 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 42970407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).