[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate

C18H19FN2O6S — CID 8943877

IUPAC[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2O6S/c1-12(17(22)20-15-8-6-14(19)7-9-15)27-18(23)13-4-10-16(11-5-13)28(24,25)21(2)26-3/h4-12H,1-3H3,(H,20,22)/t12-/m1/s1
InChIKeySFXLPLJYTUMZNT-GFCCVEGCSA-N
MW410.42 g/mol
LogP2.19
Rot. Bonds7

About [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8943877) has the molecular formula C18H19FN2O6S and a molecular weight of 410.42 g/mol. Its IUPAC name is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8943877
Molecular FormulaC18H19FN2O6S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2O6S/c1-12(17(22)20-15-8-6-14(19)7-9-15)27-18(23)13-4-10-16(11-5-13)28(24,25)21(2)26-3/h4-12H,1-3H3,(H,20,22)/t12-/m1/s1
InChIKeySFXLPLJYTUMZNT-GFCCVEGCSA-N
XLogP2.19
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.19
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-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
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744756
4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296570
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-fluorobenzoate
CID 24686418
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 4157932
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8958378
[1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 55316848
(1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate
CID 18199659
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943815
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate (CID 8943877) is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is SFXLPLJYTUMZNT-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19FN2O6S/c1-12(17(22)20-15-8-6-14(19)7-9-15)27-18(23)13-4-10-16(11-5-13)28(24,25)21(2)26-3/h4-12H,1-3H3,(H,20,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate?
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 410.42 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8943877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).