ethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate

C18H18N2O8S — CID 2197617

IUPACethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O8S/c1-2-27-18(22)14-5-3-13(4-6-14)12-28-17(21)11-19-29(25,26)16-9-7-15(8-10-16)20(23)24/h3-10,19H,2,11-12H2,1H3
InChIKeyICHASHVCXVIQBL-UHFFFAOYSA-N
MW422.42 g/mol
LogP1.79
Rot. Bonds9

About ethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate

ethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate (PubChem CID 2197617) has the molecular formula C18H18N2O8S and a molecular weight of 422.42 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate
PubChem CID2197617
Molecular FormulaC18H18N2O8S
Molecular Weight422.42 g/mol
Exact Mass422.08
IUPAC Nameethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O8S/c1-2-27-18(22)14-5-3-13(4-6-14)12-28-17(21)11-19-29(25,26)16-9-7-15(8-10-16)20(23)24/h3-10,19H,2,11-12H2,1H3
InChIKeyICHASHVCXVIQBL-UHFFFAOYSA-N
XLogP1.79
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate (CID 2197617) is ethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate is CCOC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate?
The InChIKey is ICHASHVCXVIQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O8S/c1-2-27-18(22)14-5-3-13(4-6-14)12-28-17(21)11-19-29(25,26)16-9-7-15(8-10-16)20(23)24/h3-10,19H,2,11-12H2,1H3.
What are the key properties of ethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate?
ethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate has a molecular weight of 422.42 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]oxymethyl]benzoate is sourced from PubChem (CID 2197617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).