[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate

C18H25NO5S — CID 2528897

IUPAC[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H25NO5S/c1-12-6-4-9-16(13(12)2)19-17(20)11-24-18(21)14-7-5-8-15(10-14)25(3,22)23/h5,7-8,10,12-13,16H,4,6,9,11H2,1-3H3,(H,19,20)/t12-,13-,16+/m0/s1
InChIKeyFDHYHARVWKVGQP-HEHGZKQESA-N
MW367.47 g/mol
LogP2.19
Rot. Bonds5

About [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate (PubChem CID 2528897) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate
PubChem CID2528897
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H25NO5S/c1-12-6-4-9-16(13(12)2)19-17(20)11-24-18(21)14-7-5-8-15(10-14)25(3,22)23/h5,7-8,10,12-13,16H,4,6,9,11H2,1-3H3,(H,19,20)/t12-,13-,16+/m0/s1
InChIKeyFDHYHARVWKVGQP-HEHGZKQESA-N
XLogP2.19
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate with MolForge

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Related Compounds

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2366412
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 11919612
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylbenzoate
CID 3324538
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382094
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382092
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25426326
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate
CID 4990930
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 11917615
[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528872
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 98418866
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605789
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 97092252

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate?
The IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate (CID 2528897) is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate is C[C@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate?
The InChIKey is FDHYHARVWKVGQP-HEHGZKQESA-N. The full InChI is InChI=1S/C18H25NO5S/c1-12-6-4-9-16(13(12)2)19-17(20)11-24-18(21)14-7-5-8-15(10-14)25(3,22)23/h5,7-8,10,12-13,16H,4,6,9,11H2,1-3H3,(H,19,20)/t12-,13-,16+/m0/s1.
What are the key properties of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate?
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate has a molecular weight of 367.47 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 2528897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).