ethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate

C27H25NO7S — CID 4246769

IUPACethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(CC)cc3)cc12
InChIInChI=1S/C27H25NO7S/c1-4-19-11-14-22(15-12-19)36(31,32)28(27(30)35-21-9-7-6-8-10-21)20-13-16-24-23(17-20)25(18(3)34-24)26(29)33-5-2/h6-17H,4-5H2,1-3H3
InChIKeyQXISAAPNMUPVIY-UHFFFAOYSA-N
MW507.56 g/mol
LogP5.87
Rot. Bonds7

About ethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate

ethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 4246769) has the molecular formula C27H25NO7S and a molecular weight of 507.56 g/mol. Its IUPAC name is ethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID4246769
Molecular FormulaC27H25NO7S
Molecular Weight507.56 g/mol
Exact Mass507.14
IUPAC Nameethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(CC)cc3)cc12
InChIInChI=1S/C27H25NO7S/c1-4-19-11-14-22(15-12-19)36(31,32)28(27(30)35-21-9-7-6-8-10-21)20-13-16-24-23(17-20)25(18(3)34-24)26(29)33-5-2/h6-17H,4-5H2,1-3H3
InChIKeyQXISAAPNMUPVIY-UHFFFAOYSA-N
XLogP5.87
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 4246769) is ethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(CC)cc3)cc12.
What is the InChIKey of ethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is QXISAAPNMUPVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7S/c1-4-19-11-14-22(15-12-19)36(31,32)28(27(30)35-21-9-7-6-8-10-21)20-13-16-24-23(17-20)25(18(3)34-24)26(29)33-5-2/h6-17H,4-5H2,1-3H3.
What are the key properties of ethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 507.56 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 4246769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).