methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate

C20H24N2O6S — CID 55512838

IUPACmethyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N(C)OC)c1
InChIInChI=1S/C20H24N2O6S/c1-21(28-3)29(25,26)18-11-7-10-17(14-18)20(24)22(13-12-19(23)27-2)15-16-8-5-4-6-9-16/h4-11,14H,12-13,15H2,1-3H3
InChIKeyOAAGXQWTTWTFEF-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.07
Rot. Bonds9

About methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate

methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate (PubChem CID 55512838) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
PubChem CID55512838
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Namemethyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N(C)OC)c1
InChIInChI=1S/C20H24N2O6S/c1-21(28-3)29(25,26)18-11-7-10-17(14-18)20(24)22(13-12-19(23)27-2)15-16-8-5-4-6-9-16/h4-11,14H,12-13,15H2,1-3H3
InChIKeyOAAGXQWTTWTFEF-UHFFFAOYSA-N
XLogP2.07
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-benzylamino]propanoate
CID 55514492
methyl 3-[benzyl-[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]propanoate
CID 55512994
N-benzyl-3-(diethylsulfamoyl)-N-(2-methoxyethyl)benzamide
CID 9094420
methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55513252
methyl 3-[benzyl-[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate
CID 55513170
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 9383358
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 9383357
methyl 3-[(3-amino-3-oxopropyl)-benzylcarbamoyl]benzoate
CID 28642596
N-[2-(3-chlorophenyl)ethyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 31251417
methyl 3-[benzyl-[2-chloro-5-(methylsulfamoyl)benzoyl]amino]propanoate
CID 55513995
methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate
CID 66912637
N-benzyl-N-ethyl-3-(methylsulfamoyl)benzamide
CID 100623214

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate (CID 55512838) is methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N(C)OC)c1.
What is the InChIKey of methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate?
The InChIKey is OAAGXQWTTWTFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-21(28-3)29(25,26)18-11-7-10-17(14-18)20(24)22(13-12-19(23)27-2)15-16-8-5-4-6-9-16/h4-11,14H,12-13,15H2,1-3H3.
What are the key properties of methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate?
methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate has a molecular weight of 420.49 g/mol, XLogP of 2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate is sourced from PubChem (CID 55512838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).