[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate

C20H24N2O6S — CID 8958400

IUPAC[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N2O6S/c1-14-5-7-16(8-6-14)13-21-19(23)15(2)28-20(24)17-9-11-18(12-10-17)29(25,26)22(3)27-4/h5-12,15H,13H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyFLFMHLRUQHBKNU-HNNXBMFYSA-N
MW420.49 g/mol
LogP2.04
Rot. Bonds8

About [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8958400) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8958400
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N2O6S/c1-14-5-7-16(8-6-14)13-21-19(23)15(2)28-20(24)17-9-11-18(12-10-17)29(25,26)22(3)27-4/h5-12,15H,13H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyFLFMHLRUQHBKNU-HNNXBMFYSA-N
XLogP2.04
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.04
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

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943815
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8958378
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382817
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 55422664
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943877
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8944089
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8944092
methyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 35459995
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2603479
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999415
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382285

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate (CID 8958400) is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccc(C)cc2)cc1.
What is the InChIKey of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is FLFMHLRUQHBKNU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-14-5-7-16(8-6-14)13-21-19(23)15(2)28-20(24)17-9-11-18(12-10-17)29(25,26)22(3)27-4/h5-12,15H,13H2,1-4H3,(H,21,23)/t15-/m0/s1.
What are the key properties of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate?
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 420.49 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8958400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).