ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate

C26H23NO6S — CID 1110204

IUPACethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C26H23NO6S/c1-4-32-26(29)24-22-16-20(12-15-23(22)33-25(24)19-8-6-5-7-9-19)27(18(3)28)34(30,31)21-13-10-17(2)11-14-21/h5-16H,4H2,1-3H3
InChIKeyHYHKQKYKZVMFHC-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.33
Rot. Bonds6

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

ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 1110204) has the molecular formula C26H23NO6S and a molecular weight of 477.54 g/mol. Its IUPAC name is ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID1110204
Molecular FormulaC26H23NO6S
Molecular Weight477.54 g/mol
Exact Mass477.12
IUPAC Nameethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C26H23NO6S/c1-4-32-26(29)24-22-16-20(12-15-23(22)33-25(24)19-8-6-5-7-9-19)27(18(3)28)34(30,31)21-13-10-17(2)11-14-21/h5-16H,4H2,1-3H3
InChIKeyHYHKQKYKZVMFHC-UHFFFAOYSA-N
XLogP5.33
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide
CID 789221
Ethyl 5-{[(4-isopropylphenyl)sulfonyl]amino}-2-phenyl-1-benzofuran-3-carboxylate
CID 2486239
Phenyl (3-acetyl-2-methyl-1-benzofuran-5-yl)[(4-tert-butylphenyl)sulfonyl]carbamate
CID 1183879
phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(benzenesulfonyl)carbamate
CID 1725261
Benzyl 2-methyl-5-{[(4-methylphenyl)sulfonyl]amino}naphtho[1,2-b]furan-3-carboxylate
CID 2486113
Methyl 2-(methoxymethyl)-5-{[(4-methylphenyl)sulfonyl]amino}-1-benzofuran-3-carboxylate
CID 2910878
Ethyl 5-{[(4-methoxyphenyl)sulfonyl]amino}-2-phenyl-1-benzofuran-3-carboxylate
CID 9541625
Propyl 5-(4-ethoxybenzenesulfonamido)-2-methylnaphtho[1,2-B]furan-3-carboxylate
CID 15991192
2-Methoxyethyl 2-methyl-5-[(phenylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 651741
5-(4-Carboxy-benzenesulfonylamino)-2-methyl-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
CID 654888
N-(4-ethylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)acetamide
CID 992465
Ethyl 2-methyl-5-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}-1-benzofuran-3-carboxylate
CID 992505

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate (CID 1110204) is ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(C)cc3)cc12.
What is the InChIKey of ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is HYHKQKYKZVMFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6S/c1-4-32-26(29)24-22-16-20(12-15-23(22)33-25(24)19-8-6-5-7-9-19)27(18(3)28)34(30,31)21-13-10-17(2)11-14-21/h5-16H,4H2,1-3H3.
What are the key properties of ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 1110204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).