ethyl 2-phenyl-5-[(4-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate

C26H25NO5S — CID 2486239

IUPACethyl 2-phenyl-5-[(4-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc12
InChIInChI=1S/C26H25NO5S/c1-4-31-26(28)24-22-16-20(12-15-23(22)32-25(24)19-8-6-5-7-9-19)27-33(29,30)21-13-10-18(11-14-21)17(2)3/h5-17,27H,4H2,1-3H3
InChIKeyKUXZGURGGMTZPK-UHFFFAOYSA-N
MW463.56 g/mol
LogP6.20
Rot. Bonds7

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

ethyl 2-phenyl-5-[(4-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate (PubChem CID 2486239) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is ethyl 2-phenyl-5-[(4-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-5-[(4-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
PubChem CID2486239
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Nameethyl 2-phenyl-5-[(4-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc12
InChIInChI=1S/C26H25NO5S/c1-4-31-26(28)24-22-16-20(12-15-23(22)32-25(24)19-8-6-5-7-9-19)27-33(29,30)21-13-10-18(11-14-21)17(2)3/h5-17,27H,4H2,1-3H3
InChIKeyKUXZGURGGMTZPK-UHFFFAOYSA-N
XLogP6.20
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-5-[(4-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-phenyl-5-[(4-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate (CID 2486239) is ethyl 2-phenyl-5-[(4-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-5-[(4-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-phenyl-5-[(4-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc12.
What is the InChIKey of ethyl 2-phenyl-5-[(4-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
The InChIKey is KUXZGURGGMTZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-4-31-26(28)24-22-16-20(12-15-23(22)32-25(24)19-8-6-5-7-9-19)27-33(29,30)21-13-10-18(11-14-21)17(2)3/h5-17,27H,4H2,1-3H3.
What are the key properties of ethyl 2-phenyl-5-[(4-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
ethyl 2-phenyl-5-[(4-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-5-[(4-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2486239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).