[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

C19H19FN2O7S — CID 55373626

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C19H19FN2O7S/c1-12(18(23)21(2)11-13-5-4-6-15(20)9-13)29-19(24)14-7-8-17(30(3,27)28)16(10-14)22(25)26/h4-10,12H,11H2,1-3H3
InChIKeyKWKSISQUPSOMIG-UHFFFAOYSA-N
MW438.43 g/mol
LogP2.34
Rot. Bonds7

About [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 55373626) has the molecular formula C19H19FN2O7S and a molecular weight of 438.43 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID55373626
Molecular FormulaC19H19FN2O7S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C19H19FN2O7S/c1-12(18(23)21(2)11-13-5-4-6-15(20)9-13)29-19(24)14-7-8-17(30(3,27)28)16(10-14)22(25)26/h4-10,12H,11H2,1-3H3
InChIKeyKWKSISQUPSOMIG-UHFFFAOYSA-N
XLogP2.34
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 43031763
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 25332952
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 25332951
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7638365
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8535836
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55373351
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46813893
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 46814706
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate
CID 95788331
[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620370
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620337
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8521999

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (CID 55373626) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is CC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is KWKSISQUPSOMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O7S/c1-12(18(23)21(2)11-13-5-4-6-15(20)9-13)29-19(24)14-7-8-17(30(3,27)28)16(10-14)22(25)26/h4-10,12H,11H2,1-3H3.
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 438.43 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 55373626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).