ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate

C25H23NO5S — CID 2486415

IUPACethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc12
InChIInChI=1S/C25H23NO5S/c1-4-30-25(27)23-20-15-19(26-32(28,29)22-13-10-16(2)14-17(22)3)11-12-21(20)31-24(23)18-8-6-5-7-9-18/h5-15,26H,4H2,1-3H3
InChIKeyDWWYROLTQNAADG-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.69
Rot. Bonds6

About ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate

ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 2486415) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID2486415
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Nameethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc12
InChIInChI=1S/C25H23NO5S/c1-4-30-25(27)23-20-15-19(26-32(28,29)22-13-10-16(2)14-17(22)3)11-12-21(20)31-24(23)18-8-6-5-7-9-18/h5-15,26H,4H2,1-3H3
InChIKeyDWWYROLTQNAADG-UHFFFAOYSA-N
XLogP5.69
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate (CID 2486415) is ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc12.
What is the InChIKey of ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is DWWYROLTQNAADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-4-30-25(27)23-20-15-19(26-32(28,29)22-13-10-16(2)14-17(22)3)11-12-21(20)31-24(23)18-8-6-5-7-9-18/h5-15,26H,4H2,1-3H3.
What are the key properties of ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2486415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).