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

C34H30N2O8S — CID 4257944

IUPACethyl 5-[(4-tert-butylphenyl)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(C(C)(C)C)cc3)cc12
InChIInChI=1S/C34H30N2O8S/c1-5-43-33(38)30-28-21-26(17-20-29(28)44-31(30)22-9-7-6-8-10-22)35(32(37)23-11-15-25(16-12-23)36(39)40)45(41,42)27-18-13-24(14-19-27)34(2,3)4/h6-21H,5H2,1-4H3
InChIKeySPQVCDXUSPNRDJ-UHFFFAOYSA-N
MW626.69 g/mol
LogP7.52
Rot. Bonds8

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

ethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 4257944) has the molecular formula C34H30N2O8S and a molecular weight of 626.69 g/mol. Its IUPAC name is ethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID4257944
Molecular FormulaC34H30N2O8S
Molecular Weight626.69 g/mol
Exact Mass626.17
IUPAC Nameethyl 5-[(4-tert-butylphenyl)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(C(C)(C)C)cc3)cc12
InChIInChI=1S/C34H30N2O8S/c1-5-43-33(38)30-28-21-26(17-20-29(28)44-31(30)22-9-7-6-8-10-22)35(32(37)23-11-15-25(16-12-23)36(39)40)45(41,42)27-18-13-24(14-19-27)34(2,3)4/h6-21H,5H2,1-4H3
InChIKeySPQVCDXUSPNRDJ-UHFFFAOYSA-N
XLogP7.52
TPSA137.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 57.52
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-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23833363
ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 15998902
ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23917561
ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 4519636
ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23945511
ethyl 5-[benzenesulfonyl-(4-methylbenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 2340141
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
CID 22331803
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
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylbenzamide
CID 15994596
ethyl 5-[acetyl-(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 15992483
N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide
CID 19210767

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate (CID 4257944) is ethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-tert-butylphenyl)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(C(C)(C)C)cc3)cc12.
What is the InChIKey of ethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is SPQVCDXUSPNRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O8S/c1-5-43-33(38)30-28-21-26(17-20-29(28)44-31(30)22-9-7-6-8-10-22)35(32(37)23-11-15-25(16-12-23)36(39)40)45(41,42)27-18-13-24(14-19-27)34(2,3)4/h6-21H,5H2,1-4H3.
What are the key properties of ethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 626.69 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 4257944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).