ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate

C25H19FN2O8S — CID 23917561

IUPACethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(F)cc3)cc12
InChIInChI=1S/C25H19FN2O8S/c1-3-35-25(30)23-15(2)36-22-13-10-19(14-21(22)23)27(37(33,34)20-11-6-17(26)7-12-20)24(29)16-4-8-18(9-5-16)28(31)32/h4-14H,3H2,1-2H3
InChIKeyAQULMYZUSSZOPA-UHFFFAOYSA-N
MW526.50 g/mol
LogP5.00
Rot. Bonds7

About ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate

ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 23917561) has the molecular formula C25H19FN2O8S and a molecular weight of 526.50 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID23917561
Molecular FormulaC25H19FN2O8S
Molecular Weight526.50 g/mol
Exact Mass526.08
IUPAC Nameethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(F)cc3)cc12
InChIInChI=1S/C25H19FN2O8S/c1-3-35-25(30)23-15(2)36-22-13-10-19(14-21(22)23)27(37(33,34)20-11-6-17(26)7-12-20)24(29)16-4-8-18(9-5-16)28(31)32/h4-14H,3H2,1-2H3
InChIKeyAQULMYZUSSZOPA-UHFFFAOYSA-N
XLogP5.00
TPSA137.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 15998902
ethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 4257944
ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23833363
ethyl 5-[benzenesulfonyl-(4-methylbenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 2340141
ethyl 5-[acetyl-(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 15992483
ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 6618100
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 22331187
ethyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992564
ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23935281
ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23883798
ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23856043
ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 992532

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate (CID 23917561) is ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(F)cc3)cc12.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is AQULMYZUSSZOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O8S/c1-3-35-25(30)23-15(2)36-22-13-10-19(14-21(22)23)27(37(33,34)20-11-6-17(26)7-12-20)24(29)16-4-8-18(9-5-16)28(31)32/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 526.50 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 23917561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).