[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C19H27NO5S — CID 11917615

IUPAC[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C19H27NO5S/c1-12-6-5-7-17(14(12)3)20-18(21)11-25-19(22)16-10-15(26(4,23)24)9-8-13(16)2/h8-10,12,14,17H,5-7,11H2,1-4H3,(H,20,21)/t12-,14-,17+/m0/s1
InChIKeyNRMQVNHLVJUSRZ-RVSPLBMKSA-N
MW381.49 g/mol
LogP2.50
Rot. Bonds5

About [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 11917615) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID11917615
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C19H27NO5S/c1-12-6-5-7-17(14(12)3)20-18(21)11-25-19(22)16-10-15(26(4,23)24)9-8-13(16)2/h8-10,12,14,17H,5-7,11H2,1-4H3,(H,20,21)/t12-,14-,17+/m0/s1
InChIKeyNRMQVNHLVJUSRZ-RVSPLBMKSA-N
XLogP2.50
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate with MolForge

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Related Compounds

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528897
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 11920413
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 11917611
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 11920040
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41166521
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
CID 4274502
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
CID 41114621
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 6599986
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 55311991
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 41166690

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 11917615) is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is NRMQVNHLVJUSRZ-RVSPLBMKSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-12-6-5-7-17(14(12)3)20-18(21)11-25-19(22)16-10-15(26(4,23)24)9-8-13(16)2/h8-10,12,14,17H,5-7,11H2,1-4H3,(H,20,21)/t12-,14-,17+/m0/s1.
What are the key properties of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 381.49 g/mol, XLogP of 2.50, 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] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 11917615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).