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

C19H27NO5S — CID 11934268

IUPAC[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C19H27NO5S/c1-4-26(23,24)17-11-6-5-9-15(17)19(22)25-12-18(21)20-16-10-7-8-13(2)14(16)3/h5-6,9,11,13-14,16H,4,7-8,10,12H2,1-3H3,(H,20,21)/t13-,14-,16+/m0/s1
InChIKeyJRJOWEJNRNFABR-OFQRWUPVSA-N
MW381.49 g/mol
LogP2.58
Rot. Bonds6

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

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate (PubChem CID 11934268) 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-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
PubChem CID11934268
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C19H27NO5S/c1-4-26(23,24)17-11-6-5-9-15(17)19(22)25-12-18(21)20-16-10-7-8-13(2)14(16)3/h5-6,9,11,13-14,16H,4,7-8,10,12H2,1-3H3,(H,20,21)/t13-,14-,16+/m0/s1
InChIKeyJRJOWEJNRNFABR-OFQRWUPVSA-N
XLogP2.58
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 55385419
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724731
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3986821
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 16524410
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 11923707
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 23988447
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 11926069
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate
CID 11907986

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
The IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate (CID 11934268) is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=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-ethylsulfonylbenzoate?
The InChIKey is JRJOWEJNRNFABR-OFQRWUPVSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-4-26(23,24)17-11-6-5-9-15(17)19(22)25-12-18(21)20-16-10-7-8-13(2)14(16)3/h5-6,9,11,13-14,16H,4,7-8,10,12H2,1-3H3,(H,20,21)/t13-,14-,16+/m0/s1.
What are the key properties of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate has a molecular weight of 381.49 g/mol, XLogP of 2.58, 6 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-ethylsulfonylbenzoate is sourced from PubChem (CID 11934268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).