ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

C24H27NO6S — CID 22331187

IUPACethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C24H27NO6S/c1-5-8-22(26)25(32(28,29)19-12-9-17(6-2)10-13-19)18-11-14-21-20(15-18)23(16(4)31-21)24(27)30-7-3/h9-15H,5-8H2,1-4H3
InChIKeyCOGVZNTXDSCYPO-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.00
Rot. Bonds8

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

ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 22331187) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID22331187
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Nameethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C24H27NO6S/c1-5-8-22(26)25(32(28,29)19-12-9-17(6-2)10-13-19)18-11-14-21-20(15-18)23(16(4)31-21)24(27)30-7-3/h9-15H,5-8H2,1-4H3
InChIKeyCOGVZNTXDSCYPO-UHFFFAOYSA-N
XLogP5.00
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
CID 22331803
methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 1110200
ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23935281
ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 6618100
ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 15998902
ethyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992564
ethyl 5-[benzenesulfonyl-(4-methylbenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 2340141
ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23917561
ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 3659707
ethyl 5-[acetyl-(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 15992483
ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23883798
methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992565

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 22331187) is ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(CC)cc1.
What is the InChIKey of ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is COGVZNTXDSCYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-5-8-22(26)25(32(28,29)19-12-9-17(6-2)10-13-19)18-11-14-21-20(15-18)23(16(4)31-21)24(27)30-7-3/h9-15H,5-8H2,1-4H3.
What are the key properties of ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 22331187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).