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

C20H23FN2O5S — CID 46813893

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H23FN2O5S/c1-14(19(24)23(4)13-15-7-5-9-17(21)11-15)28-20(25)16-8-6-10-18(12-16)29(26,27)22(2)3/h5-12,14H,13H2,1-4H3
InChIKeyCNUZKVCOHDUHJC-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.28
Rot. Bonds7

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

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 46813893) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
PubChem CID46813893
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H23FN2O5S/c1-14(19(24)23(4)13-15-7-5-9-17(21)11-15)28-20(25)16-8-6-10-18(12-16)29(26,27)22(2)3/h5-12,14H,13H2,1-4H3
InChIKeyCNUZKVCOHDUHJC-UHFFFAOYSA-N
XLogP2.28
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666770
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 55374061
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55373351
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 25326377
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate
CID 95788331
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 46789221
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 55373626
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976265
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 46814706
(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 43028441

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate (CID 46813893) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate is CC(OC(=O)c1cccc(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] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is CNUZKVCOHDUHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-14(19(24)23(4)13-15-7-5-9-17(21)11-15)28-20(25)16-8-6-10-18(12-16)29(26,27)22(2)3/h5-12,14H,13H2,1-4H3.
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 422.48 g/mol, XLogP of 2.28, 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] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 46813893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).