ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

C18H15FN2O7S — CID 15993511

IUPACethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(F)c([N+](=O)[O-])c3)cc12
InChIInChI=1S/C18H15FN2O7S/c1-3-27-18(22)17-10(2)28-16-7-4-11(8-13(16)17)20-29(25,26)12-5-6-14(19)15(9-12)21(23)24/h4-9,20H,3H2,1-2H3
InChIKeyVJRUSEYARMYKSN-UHFFFAOYSA-N
MW422.39 g/mol
LogP3.77
Rot. Bonds6

About ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 15993511) has the molecular formula C18H15FN2O7S and a molecular weight of 422.39 g/mol. Its IUPAC name is ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID15993511
Molecular FormulaC18H15FN2O7S
Molecular Weight422.39 g/mol
Exact Mass422.06
IUPAC Nameethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(F)c([N+](=O)[O-])c3)cc12
InChIInChI=1S/C18H15FN2O7S/c1-3-27-18(22)17-10(2)28-16-7-4-11(8-13(16)17)20-29(25,26)12-5-6-14(19)15(9-12)21(23)24/h4-9,20H,3H2,1-2H3
InChIKeyVJRUSEYARMYKSN-UHFFFAOYSA-N
XLogP3.77
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 15993511) is ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(F)c([N+](=O)[O-])c3)cc12.
What is the InChIKey of ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is VJRUSEYARMYKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O7S/c1-3-27-18(22)17-10(2)28-16-7-4-11(8-13(16)17)20-29(25,26)12-5-6-14(19)15(9-12)21(23)24/h4-9,20H,3H2,1-2H3.
What are the key properties of ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 422.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 15993511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).