[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate

C20H22ClFN2O5S — CID 55373351

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H22ClFN2O5S/c1-13(19(25)24(4)12-14-6-5-7-16(22)10-14)29-20(26)15-8-9-17(21)18(11-15)30(27,28)23(2)3/h5-11,13H,12H2,1-4H3
InChIKeyBKPXEEQMVVEBRC-UHFFFAOYSA-N
MW456.92 g/mol
LogP2.93
Rot. Bonds7

About [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate (PubChem CID 55373351) has the molecular formula C20H22ClFN2O5S and a molecular weight of 456.92 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
PubChem CID55373351
Molecular FormulaC20H22ClFN2O5S
Molecular Weight456.92 g/mol
Exact Mass456.09
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H22ClFN2O5S/c1-13(19(25)24(4)12-14-6-5-7-16(22)10-14)29-20(26)15-8-9-17(21)18(11-15)30(27,28)23(2)3/h5-11,13H,12H2,1-4H3
InChIKeyBKPXEEQMVVEBRC-UHFFFAOYSA-N
XLogP2.93
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46813893
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate
CID 95788331
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 55373626
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 55374009
4-chloro-3-(dimethylsulfamoyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
CID 51189994
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46814437
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 55374061
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666770
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 46814706
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55374090
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 46789221
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 25326377

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate (CID 55373351) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate is CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
The InChIKey is BKPXEEQMVVEBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O5S/c1-13(19(25)24(4)12-14-6-5-7-16(22)10-14)29-20(26)15-8-9-17(21)18(11-15)30(27,28)23(2)3/h5-11,13H,12H2,1-4H3.
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate has a molecular weight of 456.92 g/mol, XLogP of 2.93, 7 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] 4-chloro-3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 55373351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).