[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate

C26H27FN2O5S — CID 55374061

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OC(C)C(=O)N(C)Cc2cccc(F)c2)c1
InChIInChI=1S/C26H27FN2O5S/c1-4-29(23-13-6-5-7-14-23)35(32,33)24-15-9-11-21(17-24)26(31)34-19(2)25(30)28(3)18-20-10-8-12-22(27)16-20/h5-17,19H,4,18H2,1-3H3
InChIKeyZXKFTJCEOJYMIS-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.24
Rot. Bonds9

About [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 55374061) has the molecular formula C26H27FN2O5S and a molecular weight of 498.58 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID55374061
Molecular FormulaC26H27FN2O5S
Molecular Weight498.58 g/mol
Exact Mass498.16
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OC(C)C(=O)N(C)Cc2cccc(F)c2)c1
InChIInChI=1S/C26H27FN2O5S/c1-4-29(23-13-6-5-7-14-23)35(32,33)24-15-9-11-21(17-24)26(31)34-19(2)25(30)28(3)18-20-10-8-12-22(27)16-20/h5-17,19H,4,18H2,1-3H3
InChIKeyZXKFTJCEOJYMIS-UHFFFAOYSA-N
XLogP4.24
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46813893
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666770
3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 18286020
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55373351
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate
CID 95788331
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595869
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2579679
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 55373626
[(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
CID 2577928
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 2123017
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 46789221

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate (CID 55374061) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate is CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OC(C)C(=O)N(C)Cc2cccc(F)c2)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is ZXKFTJCEOJYMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5S/c1-4-29(23-13-6-5-7-14-23)35(32,33)24-15-9-11-21(17-24)26(31)34-19(2)25(30)28(3)18-20-10-8-12-22(27)16-20/h5-17,19H,4,18H2,1-3H3.
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 498.58 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55374061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).