ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate

C22H23NO6S — CID 41273431

IUPACethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)CCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23NO6S/c1-3-28-22(25)21-20(17-7-4-5-8-18(17)29-21)23-19(24)9-6-14-30(26,27)16-12-10-15(2)11-13-16/h4-5,7-8,10-13H,3,6,9,14H2,1-2H3,(H,23,24)
InChIKeyPKOMMXJUCJZHRH-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.11
Rot. Bonds8

About ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate

ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate (PubChem CID 41273431) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate
PubChem CID41273431
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Nameethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)CCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23NO6S/c1-3-28-22(25)21-20(17-7-4-5-8-18(17)29-21)23-19(24)9-6-14-30(26,27)16-12-10-15(2)11-13-16/h4-5,7-8,10-13H,3,6,9,14H2,1-2H3,(H,23,24)
InChIKeyPKOMMXJUCJZHRH-UHFFFAOYSA-N
XLogP4.11
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxamide
CID 18585988
3-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzofuran-2-carboxamide
CID 43980597
ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate
CID 4250174
ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 40857894
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-1-benzofuran-2-carboxylate
CID 568026
3-(pentanoylamino)-1-benzofuran-2-carboxamide
CID 7385691
N-(4-methylphenyl)-4-(4-methylphenyl)sulfonylbutanamide
CID 12559254
ethyl 3-[(2,2-diphenylacetyl)amino]-1-benzofuran-2-carboxylate
CID 4642144
ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate
CID 5165811
ethyl 3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxylate
CID 7117067
ethyl 3-[[2-(3-cyclopentylpropanoyloxy)acetyl]amino]-1-benzofuran-2-carboxylate
CID 5019604
methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate
CID 52946972

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate (CID 41273431) is ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1NC(=O)CCCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate?
The InChIKey is PKOMMXJUCJZHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-3-28-22(25)21-20(17-7-4-5-8-18(17)29-21)23-19(24)9-6-14-30(26,27)16-12-10-15(2)11-13-16/h4-5,7-8,10-13H,3,6,9,14H2,1-2H3,(H,23,24).
What are the key properties of ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate?
ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate has a molecular weight of 429.49 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-methylphenyl)sulfonylbutanoylamino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 41273431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).