[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate

C18H18N2O5S — CID 8658630

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5S/c1-3-26-16-11-7-4-8-13(16)18(22)25-12(2)17(21)19-14-9-5-6-10-15(14)20(23)24/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyTUURUXRNIJGVRJ-LBPRGKRZSA-N
MW374.42 g/mol
LogP3.89
Rot. Bonds7

About [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate (PubChem CID 8658630) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
PubChem CID8658630
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5S/c1-3-26-16-11-7-4-8-13(16)18(22)25-12(2)17(21)19-14-9-5-6-10-15(14)20(23)24/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyTUURUXRNIJGVRJ-LBPRGKRZSA-N
XLogP3.89
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.89
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

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908226
[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658420
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658427
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate
CID 7150172
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725037
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927193
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7950334
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658426
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8658611
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate (CID 8658630) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate is CCSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
The InChIKey is TUURUXRNIJGVRJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-3-26-16-11-7-4-8-13(16)18(22)25-12(2)17(21)19-14-9-5-6-10-15(14)20(23)24/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate has a molecular weight of 374.42 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate is sourced from PubChem (CID 8658630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).