[(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

C22H20FNO4S — CID 7839711

IUPAC[(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESC[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H20FNO4S/c1-16(17-8-12-19(23)13-9-17)28-22(25)18-10-14-21(15-11-18)29(26,27)24(2)20-6-4-3-5-7-20/h3-16H,1-2H3/t16-/m1/s1
InChIKeyLTXPGGFWRILWMM-MRXNPFEDSA-N
MW413.47 g/mol
LogP4.57
Rot. Bonds6

About [(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

[(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 7839711) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID7839711
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name[(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESC[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H20FNO4S/c1-16(17-8-12-19(23)13-9-17)28-22(25)18-10-14-21(15-11-18)29(26,27)24(2)20-6-4-3-5-7-20/h3-16H,1-2H3/t16-/m1/s1
InChIKeyLTXPGGFWRILWMM-MRXNPFEDSA-N
XLogP4.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598698
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 7440119
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 7440122
[(1R)-1-(4-fluorophenyl)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767542
(2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2592019
[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 39903145
N-[1-(2,4-difluorophenyl)ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 55337082
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 40611767
1-phenylethyl benzoate
CID 174857426
N-methyl-4-[methyl(phenyl)sulfamoyl]-N-phenylbenzamide
CID 21236527
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 7839711) is [(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is C[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is LTXPGGFWRILWMM-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-16(17-8-12-19(23)13-9-17)28-22(25)18-10-14-21(15-11-18)29(26,27)24(2)20-6-4-3-5-7-20/h3-16H,1-2H3/t16-/m1/s1.
What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 413.47 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-fluorophenyl)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 7839711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).