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

C21H21NO6S — CID 6618100

IUPACethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C21H21NO6S/c1-5-27-21(24)20-14(3)28-19-11-8-16(12-18(19)20)22(15(4)23)29(25,26)17-9-6-13(2)7-10-17/h6-12H,5H2,1-4H3
InChIKeyUNOGMXLYDBYABS-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.97
Rot. Bonds5

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

ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 6618100) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID6618100
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Nameethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C21H21NO6S/c1-5-27-21(24)20-14(3)28-19-11-8-16(12-18(19)20)22(15(4)23)29(25,26)17-9-6-13(2)7-10-17/h6-12H,5H2,1-4H3
InChIKeyUNOGMXLYDBYABS-UHFFFAOYSA-N
XLogP3.97
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992564
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
ethyl 5-[acetyl-(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 15992483
methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992565
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 22331187
methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 6618093
ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23856043
ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23935281
ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23883798
ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23917561
ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 15998902

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 6618100) is ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(C)cc3)cc12.
What is the InChIKey of ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is UNOGMXLYDBYABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-5-27-21(24)20-14(3)28-19-11-8-16(12-18(19)20)22(15(4)23)29(25,26)17-9-6-13(2)7-10-17/h6-12H,5H2,1-4H3.
What are the key properties of ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 3.97, 5 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-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6618100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).