2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate

C17H19FN2O5S — CID 44629443

IUPAC2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)[O-])c1OCC[NH3+]
InChIInChI=1S/C17H19FN2O5S/c1-2-11-3-8-14(15(17(21)22)16(11)25-10-9-19)20-26(23,24)13-6-4-12(18)5-7-13/h3-8,20H,2,9-10,19H2,1H3,(H,21,22)
InChIKeyYLNWNNUWISTBAA-UHFFFAOYSA-N
MW382.41 g/mol
LogP0.17
Rot. Bonds8

About 2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate

2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate (PubChem CID 44629443) has the molecular formula C17H19FN2O5S and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate
PubChem CID44629443
Molecular FormulaC17H19FN2O5S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)[O-])c1OCC[NH3+]
InChIInChI=1S/C17H19FN2O5S/c1-2-11-3-8-14(15(17(21)22)16(11)25-10-9-19)20-26(23,24)13-6-4-12(18)5-7-13/h3-8,20H,2,9-10,19H2,1H3,(H,21,22)
InChIKeyYLNWNNUWISTBAA-UHFFFAOYSA-N
XLogP0.17
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate?
The IUPAC name of 2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate (CID 44629443) is 2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for 2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for 2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate is CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)[O-])c1OCC[NH3+].
What is the InChIKey of 2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate?
The InChIKey is YLNWNNUWISTBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O5S/c1-2-11-3-8-14(15(17(21)22)16(11)25-10-9-19)20-26(23,24)13-6-4-12(18)5-7-13/h3-8,20H,2,9-10,19H2,1H3,(H,21,22).
What are the key properties of 2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate?
2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate has a molecular weight of 382.41 g/mol, XLogP of 0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 44629443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).