[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate

C20H21N3O5S — CID 8509036

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1ccccc1
InChIInChI=1S/C20H21N3O5S/c1-15(16-6-3-2-4-7-16)23-19(24)14-28-20(25)17-8-10-18(11-9-17)29(26,27)22-13-5-12-21/h2-4,6-11,15,22H,5,13-14H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyXRUKNKAVILBWHC-OAHLLOKOSA-N
MW415.47 g/mol
LogP1.91
Rot. Bonds9

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 8509036) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID8509036
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1ccccc1
InChIInChI=1S/C20H21N3O5S/c1-15(16-6-3-2-4-7-16)23-19(24)14-28-20(25)17-8-10-18(11-9-17)29(26,27)22-13-5-12-21/h2-4,6-11,15,22H,5,13-14H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyXRUKNKAVILBWHC-OAHLLOKOSA-N
XLogP1.91
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632761
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylsulfamoyl)benzoate
CID 18085655
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 55313712
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632755
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(propylsulfamoyl)benzoate
CID 7537079
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate
CID 2557690
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490666
[(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509084
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4265930
2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530924

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate (CID 8509036) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate is C[C@@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is XRUKNKAVILBWHC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-15(16-6-3-2-4-7-16)23-19(24)14-28-20(25)17-8-10-18(11-9-17)29(26,27)22-13-5-12-21/h2-4,6-11,15,22H,5,13-14H2,1H3,(H,23,24)/t15-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 415.47 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 8509036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).