(1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate

C18H20N2O6S — CID 18199659

IUPAC(1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H20N2O6S/c1-13(17(21)19-15-9-5-4-6-10-15)26-18(22)14-8-7-11-16(12-14)27(23,24)20(2)25-3/h4-13H,1-3H3,(H,19,21)
InChIKeyGAGNOVHNSKRWLI-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.05
Rot. Bonds7

About (1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate

(1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 18199659) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID18199659
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H20N2O6S/c1-13(17(21)19-15-9-5-4-6-10-15)26-18(22)14-8-7-11-16(12-14)27(23,24)20(2)25-3/h4-13H,1-3H3,(H,19,21)
InChIKeyGAGNOVHNSKRWLI-UHFFFAOYSA-N
XLogP2.05
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.05
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-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 9383357
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 9383358
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790183
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666755
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943877
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 46668615
(1-anilino-1-oxopropan-2-yl) 3-hydroxybenzoate
CID 24687453
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065135
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 154754103
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960663
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate (CID 18199659) is (1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2ccccc2)c1.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is GAGNOVHNSKRWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-13(17(21)19-15-9-5-4-6-10-15)26-18(22)14-8-7-11-16(12-14)27(23,24)20(2)25-3/h4-13H,1-3H3,(H,19,21).
What are the key properties of (1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate?
(1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 392.43 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 18199659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).