[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C17H15FN2O5S — CID 7132010

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O5S/c18-13-3-1-12(2-4-13)9-19-16(21)10-25-17(22)11-26-15-7-5-14(6-8-15)20(23)24/h1-8H,9-11H2,(H,19,21)
InChIKeyKWHQDIJJEABLBL-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.69
Rot. Bonds8

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132010) has the molecular formula C17H15FN2O5S and a molecular weight of 378.38 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132010
Molecular FormulaC17H15FN2O5S
Molecular Weight378.38 g/mol
Exact Mass378.07
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O5S/c18-13-3-1-12(2-4-13)9-19-16(21)10-25-17(22)11-26-15-7-5-14(6-8-15)20(23)24/h1-8H,9-11H2,(H,19,21)
InChIKeyKWHQDIJJEABLBL-UHFFFAOYSA-N
XLogP2.69
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132010) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is KWHQDIJJEABLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5S/c18-13-3-1-12(2-4-13)9-19-16(21)10-25-17(22)11-26-15-7-5-14(6-8-15)20(23)24/h1-8H,9-11H2,(H,19,21).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 378.38 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).