[2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

C16H14N2O6S — CID 11926863

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6S/c1-25(23)14-9-5-2-6-11(14)16(20)24-10-15(19)17-12-7-3-4-8-13(12)18(21)22/h2-9H,10H2,1H3,(H,17,19)/t25-/m1/s1
InChIKeyCCYANMOAAJYKHC-RUZDIDTESA-N
MW362.36 g/mol
LogP2.13
Rot. Bonds6

About [2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

[2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11926863) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11926863
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6S/c1-25(23)14-9-5-2-6-11(14)16(20)24-10-15(19)17-12-7-3-4-8-13(12)18(21)22/h2-9H,10H2,1H3,(H,17,19)/t25-/m1/s1
InChIKeyCCYANMOAAJYKHC-RUZDIDTESA-N
XLogP2.13
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927193
[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658420
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916269
[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864641
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837745
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916295
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11926927

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (CID 11926863) is [2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is C[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is CCYANMOAAJYKHC-RUZDIDTESA-N. The full InChI is InChI=1S/C16H14N2O6S/c1-25(23)14-9-5-2-6-11(14)16(20)24-10-15(19)17-12-7-3-4-8-13(12)18(21)22/h2-9H,10H2,1H3,(H,17,19)/t25-/m1/s1.
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
[2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 362.36 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11926863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).