[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C20H27FN2O5S — CID 7848801

IUPAC[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESC[C@H](OC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H27FN2O5S/c1-15(20(25)22-13-12-16-6-4-3-5-7-16)28-19(24)14-23(2)29(26,27)18-10-8-17(21)9-11-18/h6,8-11,15H,3-5,7,12-14H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyADQLSDAGRXWTSY-HNNXBMFYSA-N
MW426.51 g/mol
LogP2.38
Rot. Bonds9

About [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 7848801) has the molecular formula C20H27FN2O5S and a molecular weight of 426.51 g/mol. Its IUPAC name is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID7848801
Molecular FormulaC20H27FN2O5S
Molecular Weight426.51 g/mol
Exact Mass426.16
IUPAC Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESC[C@H](OC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H27FN2O5S/c1-15(20(25)22-13-12-16-6-4-3-5-7-16)28-19(24)14-23(2)29(26,27)18-10-8-17(21)9-11-18/h6,8-11,15H,3-5,7,12-14H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyADQLSDAGRXWTSY-HNNXBMFYSA-N
XLogP2.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate with MolForge

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Related Compounds

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624090
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 71856999
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744733
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8635365
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8577792
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 17432888
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 126415843
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8688198
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848780
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8577775
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 4281830
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828113

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 7848801) is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is C[C@H](OC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is ADQLSDAGRXWTSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27FN2O5S/c1-15(20(25)22-13-12-16-6-4-3-5-7-16)28-19(24)14-23(2)29(26,27)18-10-8-17(21)9-11-18/h6,8-11,15H,3-5,7,12-14H2,1-2H3,(H,22,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 426.51 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 7848801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).