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

C32H26N2O9S — CID 23833363

IUPACethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(OCC)cc3)cc12
InChIInChI=1S/C32H26N2O9S/c1-3-41-25-15-17-26(18-16-25)44(39,40)33(31(35)22-10-12-23(13-11-22)34(37)38)24-14-19-28-27(20-24)29(32(36)42-4-2)30(43-28)21-8-6-5-7-9-21/h5-20H,3-4H2,1-2H3
InChIKeyZKGMLBUWJASEMW-UHFFFAOYSA-N
MW614.63 g/mol
LogP6.62
Rot. Bonds10

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

ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 23833363) has the molecular formula C32H26N2O9S and a molecular weight of 614.63 g/mol. Its IUPAC name is ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID23833363
Molecular FormulaC32H26N2O9S
Molecular Weight614.63 g/mol
Exact Mass614.14
IUPAC Nameethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(OCC)cc3)cc12
InChIInChI=1S/C32H26N2O9S/c1-3-41-25-15-17-26(18-16-25)44(39,40)33(31(35)22-10-12-23(13-11-22)34(37)38)24-14-19-28-27(20-24)29(32(36)42-4-2)30(43-28)21-8-6-5-7-9-21/h5-20H,3-4H2,1-2H3
InChIKeyZKGMLBUWJASEMW-UHFFFAOYSA-N
XLogP6.62
TPSA146.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 4257944
ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23917561
ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 15998902
ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 4519636
ethyl 5-[benzenesulfonyl-(4-methylbenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 2340141
ethyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992564
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
CID 22331803
ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23945511
N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide
CID 19211370
N-(4-ethoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-phenylbenzamide
CID 19211132
ethyl 5-[(4-bromophenyl)sulfonyl-(morpholine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23968835
ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
CID 132514498

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate (CID 23833363) is ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(OCC)cc3)cc12.
What is the InChIKey of ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is ZKGMLBUWJASEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O9S/c1-3-41-25-15-17-26(18-16-25)44(39,40)33(31(35)22-10-12-23(13-11-22)34(37)38)24-14-19-28-27(20-24)29(32(36)42-4-2)30(43-28)21-8-6-5-7-9-21/h5-20H,3-4H2,1-2H3.
What are the key properties of ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 614.63 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 23833363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).