[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C18H25FN2O5S — CID 7848709

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H25FN2O5S/c1-13-5-3-4-6-16(13)20-17(22)12-26-18(23)11-21(2)27(24,25)15-9-7-14(19)8-10-15/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,20,22)/t13-,16-/m1/s1
InChIKeyNWDBQZUCGVIRHN-CZUORRHYSA-N
MW400.47 g/mol
LogP1.68
Rot. Bonds7

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 7848709) has the molecular formula C18H25FN2O5S and a molecular weight of 400.47 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID7848709
Molecular FormulaC18H25FN2O5S
Molecular Weight400.47 g/mol
Exact Mass400.15
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H25FN2O5S/c1-13-5-3-4-6-16(13)20-17(22)12-26-18(23)11-21(2)27(24,25)15-9-7-14(19)8-10-15/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,20,22)/t13-,16-/m1/s1
InChIKeyNWDBQZUCGVIRHN-CZUORRHYSA-N
XLogP1.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613028
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7849064
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848697
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557433
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate
CID 11918196
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848821
N-[(1R,2R)-2-methylcyclohexyl]-2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 9427774
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874174
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670542
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602500
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 11914891

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 7848709) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is NWDBQZUCGVIRHN-CZUORRHYSA-N. The full InChI is InChI=1S/C18H25FN2O5S/c1-13-5-3-4-6-16(13)20-17(22)12-26-18(23)11-21(2)27(24,25)15-9-7-14(19)8-10-15/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,20,22)/t13-,16-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 400.47 g/mol, XLogP of 1.68, 7 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-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 7848709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).