[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

C17H16N2O7S — CID 7725037

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O7S/c1-11(16(20)18-13-8-4-5-9-14(13)19(22)23)26-17(21)12-7-3-6-10-15(12)27(2,24)25/h3-11H,1-2H3,(H,18,20)/t11-/m1/s1
InChIKeyDYJLQGZWZRXRHG-LLVKDONJSA-N
MW392.39 g/mol
LogP2.18
Rot. Bonds6

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (PubChem CID 7725037) has the molecular formula C17H16N2O7S and a molecular weight of 392.39 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
PubChem CID7725037
Molecular FormulaC17H16N2O7S
Molecular Weight392.39 g/mol
Exact Mass392.07
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O7S/c1-11(16(20)18-13-8-4-5-9-14(13)19(22)23)26-17(21)12-7-3-6-10-15(12)27(2,24)25/h3-11H,1-2H3,(H,18,20)/t11-/m1/s1
InChIKeyDYJLQGZWZRXRHG-LLVKDONJSA-N
XLogP2.18
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
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-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927193
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate
CID 7150172
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7950334
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658630
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908226
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976473
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 46814038
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976575

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (CID 7725037) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is C[C@@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The InChIKey is DYJLQGZWZRXRHG-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N2O7S/c1-11(16(20)18-13-8-4-5-9-14(13)19(22)23)26-17(21)12-7-3-6-10-15(12)27(2,24)25/h3-11H,1-2H3,(H,18,20)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate has a molecular weight of 392.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 7725037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).