[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

C21H26N2O5S — CID 2577548

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C21H26N2O5S/c1-4-9-16(2)22-20(24)15-28-21(25)17-10-8-13-19(14-17)29(26,27)23(3)18-11-6-5-7-12-18/h5-8,10-14,16H,4,9,15H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyKUBWFLHSJRKEJX-MRXNPFEDSA-N
MW418.52 g/mol
LogP2.97
Rot. Bonds9

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2577548) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2577548
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C21H26N2O5S/c1-4-9-16(2)22-20(24)15-28-21(25)17-10-8-13-19(14-17)29(26,27)23(3)18-11-6-5-7-12-18/h5-8,10-14,16H,4,9,15H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyKUBWFLHSJRKEJX-MRXNPFEDSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577529
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577669
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2407936
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960640
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-(ethylsulfamoyl)benzoate
CID 42900495
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
CID 7247756
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
CID 7247757
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42970407
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595774
3-[benzenesulfonyl(methyl)amino]-N-pentan-2-ylbenzamide
CID 132654285
2-chloroprop-2-enyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 27011553
[2-(2-methoxyanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2348338

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (CID 2577548) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is CCC[C@@H](C)NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is KUBWFLHSJRKEJX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-9-16(2)22-20(24)15-28-21(25)17-10-8-13-19(14-17)29(26,27)23(3)18-11-6-5-7-12-18/h5-8,10-14,16H,4,9,15H2,1-3H3,(H,22,24)/t16-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 418.52 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2577548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).