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

C17H23NO5S — CID 7724731

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C17H23NO5S/c1-12-7-3-5-9-14(12)18-16(19)11-23-17(20)13-8-4-6-10-15(13)24(2,21)22/h4,6,8,10,12,14H,3,5,7,9,11H2,1-2H3,(H,18,19)/t12-,14-/m1/s1
InChIKeyATWNWAXMMMSAQH-TZMCWYRMSA-N
MW353.44 g/mol
LogP1.94
Rot. Bonds5

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

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate (PubChem CID 7724731) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
PubChem CID7724731
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C17H23NO5S/c1-12-7-3-5-9-14(12)18-16(19)11-23-17(20)13-8-4-6-10-15(13)24(2,21)22/h4,6,8,10,12,14H,3,5,7,9,11H2,1-2H3,(H,18,19)/t12-,14-/m1/s1
InChIKeyATWNWAXMMMSAQH-TZMCWYRMSA-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-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate with MolForge

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Related Compounds

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7247682
[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725286
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 55385419
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 11934268
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969722
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428743
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428741
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670542
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 2613832
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407623

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate (CID 7724731) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate is C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate?
The InChIKey is ATWNWAXMMMSAQH-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-12-7-3-5-9-14(12)18-16(19)11-23-17(20)13-8-4-6-10-15(13)24(2,21)22/h4,6,8,10,12,14H,3,5,7,9,11H2,1-2H3,(H,18,19)/t12-,14-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-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-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 7724731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).