[1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

C13H16N2O7S — CID 43031763

IUPAC[1-(dimethylamino)-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)C
InChIInChI=1S/C13H16N2O7S/c1-8(12(16)14(2)3)22-13(17)9-5-6-11(23(4,20)21)10(7-9)15(18)19/h5-8H,1-4H3
InChIKeyIWUYFCZKAAUTCS-UHFFFAOYSA-N
MW344.35 g/mol
LogP0.63
Rot. Bonds5

About [1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

[1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 43031763) has the molecular formula C13H16N2O7S and a molecular weight of 344.35 g/mol. Its IUPAC name is [1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID43031763
Molecular FormulaC13H16N2O7S
Molecular Weight344.35 g/mol
Exact Mass344.07
IUPAC Name[1-(dimethylamino)-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)C
InChIInChI=1S/C13H16N2O7S/c1-8(12(16)14(2)3)22-13(17)9-5-6-11(23(4,20)21)10(7-9)15(18)19/h5-8H,1-4H3
InChIKeyIWUYFCZKAAUTCS-UHFFFAOYSA-N
XLogP0.63
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 50.63
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

[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620370
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7638365
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620337
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 55373626
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 46629569
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7273553
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 42103275
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9045869
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 98752248
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620157
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2661853
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (CID 43031763) is [1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [1-(dimethylamino)-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)C.
What is the InChIKey of [1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is IWUYFCZKAAUTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7S/c1-8(12(16)14(2)3)22-13(17)9-5-6-11(23(4,20)21)10(7-9)15(18)19/h5-8H,1-4H3.
What are the key properties of [1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
[1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 344.35 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 43031763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).