[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate

C24H30N2O5S — CID 6600800

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C24H30N2O5S/c1-3-26(20-10-5-4-6-11-20)32(29,30)21-15-13-19(14-16-21)24(28)31-17-23(27)25-22-12-8-7-9-18(22)2/h4-6,10-11,13-16,18,22H,3,7-9,12,17H2,1-2H3,(H,25,27)/t18-,22-/m0/s1
InChIKeyKPCAWJOYLBJHEJ-AVRDEDQJSA-N
MW458.58 g/mol
LogP3.75
Rot. Bonds8

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 6600800) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID6600800
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C24H30N2O5S/c1-3-26(20-10-5-4-6-11-20)32(29,30)21-15-13-19(14-16-21)24(28)31-17-23(27)25-22-12-8-7-9-18(22)2/h4-6,10-11,13-16,18,22H,3,7-9,12,17H2,1-2H3,(H,25,27)/t18-,22-/m0/s1
InChIKeyKPCAWJOYLBJHEJ-AVRDEDQJSA-N
XLogP3.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(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-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557433
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670542
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587769
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 11917240
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609097
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505771
[2-(benzylamino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588136
[2-(cyclopropylamino)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2579762
benzyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 16532328
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588139

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate (CID 6600800) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is KPCAWJOYLBJHEJ-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-3-26(20-10-5-4-6-11-20)32(29,30)21-15-13-19(14-16-21)24(28)31-17-23(27)25-22-12-8-7-9-18(22)2/h4-6,10-11,13-16,18,22H,3,7-9,12,17H2,1-2H3,(H,25,27)/t18-,22-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 458.58 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 6600800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).