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

C21H26N2O5S — CID 2557690

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-4-23(5-2)29(26,27)19-13-11-18(12-14-19)21(25)28-15-20(24)22-16(3)17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyCYJMMWIUEYQCLZ-MRXNPFEDSA-N
MW418.52 g/mol
LogP2.75
Rot. Bonds9

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

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 2557690) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate
PubChem CID2557690
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-4-23(5-2)29(26,27)19-13-11-18(12-14-19)21(25)28-15-20(24)22-16(3)17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyCYJMMWIUEYQCLZ-MRXNPFEDSA-N
XLogP2.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510286
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 55319718
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 7377113
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylsulfamoyl)benzoate
CID 18085655
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate
CID 2515023
(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 55313712
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587769
[2-(ethylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2364687
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4265930
2-anilino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]acetamide
CID 119686819

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate (CID 2557690) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is CYJMMWIUEYQCLZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-23(5-2)29(26,27)19-13-11-18(12-14-19)21(25)28-15-20(24)22-16(3)17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3,(H,22,24)/t16-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 418.52 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2557690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).