[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate

C20H24N2O6S — CID 9383357

IUPAC[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C20H24N2O6S/c1-15(19(23)21-13-12-16-8-5-4-6-9-16)28-20(24)17-10-7-11-18(14-17)29(25,26)22(2)27-3/h4-11,14-15H,12-13H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyNSAICSDXWZRQQU-HNNXBMFYSA-N
MW420.49 g/mol
LogP1.77
Rot. Bonds9

About [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate

[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 9383357) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID9383357
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C20H24N2O6S/c1-15(19(23)21-13-12-16-8-5-4-6-9-16)28-20(24)17-10-7-11-18(14-17)29(25,26)22(2)27-3/h4-11,14-15H,12-13H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyNSAICSDXWZRQQU-HNNXBMFYSA-N
XLogP1.77
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 9383358
(1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate
CID 18199659
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate
CID 18091178
N-[2-(3-chlorophenyl)ethyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 31251417
3-[methyl(propan-2-yl)sulfamoyl]-N-(2-phenylethyl)benzamide
CID 26913083
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666770
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(2-methylpropoxy)benzoate
CID 55423738
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577637
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 8988403
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate
CID 9309963
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 55366889
methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
CID 55512838

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate (CID 9383357) is [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)NCCc2ccccc2)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is NSAICSDXWZRQQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-15(19(23)21-13-12-16-8-5-4-6-9-16)28-20(24)17-10-7-11-18(14-17)29(25,26)22(2)27-3/h4-11,14-15H,12-13H2,1-3H3,(H,21,23)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate?
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 420.49 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 9383357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).