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

C18H18FNO6S — CID 8944089

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO6S/c1-12(17(21)13-4-8-15(19)9-5-13)26-18(22)14-6-10-16(11-7-14)27(23,24)20(2)25-3/h4-12H,1-3H3/t12-/m0/s1
InChIKeyDWFPNEHXYSVWMT-LBPRGKRZSA-N
MW395.41 g/mol
LogP2.44
Rot. Bonds7

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

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8944089) has the molecular formula C18H18FNO6S and a molecular weight of 395.41 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8944089
Molecular FormulaC18H18FNO6S
Molecular Weight395.41 g/mol
Exact Mass395.08
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO6S/c1-12(17(21)13-4-8-15(19)9-5-13)26-18(22)14-6-10-16(11-7-14)27(23,24)20(2)25-3/h4-12H,1-3H3/t12-/m0/s1
InChIKeyDWFPNEHXYSVWMT-LBPRGKRZSA-N
XLogP2.44
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.44
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

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8944092
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943815
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943877
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 8705344
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8958378
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2603479
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 40611767
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943976
methyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 35459995
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 9426583
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848755

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate (CID 8944089) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is DWFPNEHXYSVWMT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18FNO6S/c1-12(17(21)13-4-8-15(19)9-5-13)26-18(22)14-6-10-16(11-7-14)27(23,24)20(2)25-3/h4-12H,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 395.41 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8944089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).