[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate

C17H23NO5S — CID 2670542

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H23NO5S/c1-12-5-3-4-6-15(12)18-16(19)11-23-17(20)13-7-9-14(10-8-13)24(2,21)22/h7-10,12,15H,3-6,11H2,1-2H3,(H,18,19)/t12-,15+/m1/s1
InChIKeyBPEXVMSAMZJTDI-DOMZBBRYSA-N
MW353.44 g/mol
LogP1.94
Rot. Bonds5

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 2670542) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID2670542
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H23NO5S/c1-12-5-3-4-6-15(12)18-16(19)11-23-17(20)13-7-9-14(10-8-13)24(2,21)22/h7-10,12,15H,3-6,11H2,1-2H3,(H,18,19)/t12-,15+/m1/s1
InChIKeyBPEXVMSAMZJTDI-DOMZBBRYSA-N
XLogP1.94
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate 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-methylcyclohexyl)amino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609097
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 11917240
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557433
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7119219
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133536
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505899
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 6600800
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2441435
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603433
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744282

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate (CID 2670542) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate is C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is BPEXVMSAMZJTDI-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-12-5-3-4-6-15(12)18-16(19)11-23-17(20)13-7-9-14(10-8-13)24(2,21)22/h7-10,12,15H,3-6,11H2,1-2H3,(H,18,19)/t12-,15+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 353.44 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 2670542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).