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

C21H21NO7S — CID 992565

IUPACmethyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N(C(C)=O)c2ccc3oc(C)c(C(=O)OC)c3c2)cc1
InChIInChI=1S/C21H21NO7S/c1-5-28-16-7-9-17(10-8-16)30(25,26)22(14(3)23)15-6-11-19-18(12-15)20(13(2)29-19)21(24)27-4/h6-12H,5H2,1-4H3
InChIKeyATOJVTPBGCURSN-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.67
Rot. Bonds6

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

methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 992565) has the molecular formula C21H21NO7S and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID992565
Molecular FormulaC21H21NO7S
Molecular Weight431.47 g/mol
Exact Mass431.10
IUPAC Namemethyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N(C(C)=O)c2ccc3oc(C)c(C(=O)OC)c3c2)cc1
InChIInChI=1S/C21H21NO7S/c1-5-28-16-7-9-17(10-8-16)30(25,26)22(14(3)23)15-6-11-19-18(12-15)20(13(2)29-19)21(24)27-4/h6-12H,5H2,1-4H3
InChIKeyATOJVTPBGCURSN-UHFFFAOYSA-N
XLogP3.67
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992564
methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 6618093
ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 6618100
methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 1110200
ethyl 5-[acetyl-(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 15992483
methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23735014
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 22331187
ethyl 5-[acetyl-(2,4-dimethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992525
methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 6617647
ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23883798
methyl 5-[benzenesulfonyl-(2-chlorobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 1183885
propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 7013371

Frequently Asked Questions

What is the IUPAC name of methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 992565) is methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is CCOc1ccc(S(=O)(=O)N(C(C)=O)c2ccc3oc(C)c(C(=O)OC)c3c2)cc1.
What is the InChIKey of methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is ATOJVTPBGCURSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7S/c1-5-28-16-7-9-17(10-8-16)30(25,26)22(14(3)23)15-6-11-19-18(12-15)20(13(2)29-19)21(24)27-4/h6-12H,5H2,1-4H3.
What are the key properties of methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 992565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).