ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate

C26H24N2O6S — CID 992532

IUPACethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C)cc3C)cc12
InChIInChI=1S/C26H24N2O6S/c1-5-33-26(30)24-18(4)34-22-8-7-20(15-21(22)24)28(25(29)19-10-12-27-13-11-19)35(31,32)23-9-6-16(2)14-17(23)3/h6-15H,5H2,1-4H3
InChIKeyVVVFCKKEEWIOIX-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.97
Rot. Bonds6

About ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate

ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 992532) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID992532
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Nameethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C)cc3C)cc12
InChIInChI=1S/C26H24N2O6S/c1-5-33-26(30)24-18(4)34-22-8-7-20(15-21(22)24)28(25(29)19-10-12-27-13-11-19)35(31,32)23-9-6-16(2)14-17(23)3/h6-15H,5H2,1-4H3
InChIKeyVVVFCKKEEWIOIX-UHFFFAOYSA-N
XLogP4.97
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[acetyl-(2,4-dimethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992525
ethyl 5-[benzenesulfonyl-(4-methylbenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 2340141
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide
CID 992538
ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 6618100
ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 4519636
methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate
CID 23798997
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide
CID 992513
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-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23945511
ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23856043
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide
CID 11842190

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate (CID 992532) is ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C)cc3C)cc12.
What is the InChIKey of ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is VVVFCKKEEWIOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-5-33-26(30)24-18(4)34-22-8-7-20(15-21(22)24)28(25(29)19-10-12-27-13-11-19)35(31,32)23-9-6-16(2)14-17(23)3/h6-15H,5H2,1-4H3.
What are the key properties of ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 992532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).