ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate

C24H26N2O6S — CID 42427921

IUPACethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C24H26N2O6S/c1-3-31-24(28)22-21(19-8-4-5-9-20(19)32-22)25-23(27)17-10-12-18(13-11-17)33(29,30)26-14-6-7-16(2)15-26/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyGOKQWQYJKQWQJZ-INIZCTEOSA-N
MW470.55 g/mol
LogP4.28
Rot. Bonds6

About ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate

ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 42427921) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate
PubChem CID42427921
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Nameethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C24H26N2O6S/c1-3-31-24(28)22-21(19-8-4-5-9-20(19)32-22)25-23(27)17-10-12-18(13-11-17)33(29,30)26-14-6-7-16(2)15-26/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyGOKQWQYJKQWQJZ-INIZCTEOSA-N
XLogP4.28
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzofuran-2-carboxamide
CID 18558792
3-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 2139142
ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 40857894
ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 23789946
3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxamide
CID 2141387
ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate
CID 5165811
N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide
CID 16814893
ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzofuran-2-carboxylate
CID 23884551
N-(2-chloro-4,6-dimethylphenyl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 42908081
ethyl 3-[(4-butoxybenzoyl)amino]-1-benzofuran-2-carboxylate
CID 16814955
methyl 4-[[[4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate
CID 41210171
ethyl 3-[[4-[furan-2-ylmethyl(methyl)sulfamoyl]benzoyl]amino]-1-benzofuran-2-carboxylate
CID 43947524

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate (CID 42427921) is ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1.
What is the InChIKey of ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is GOKQWQYJKQWQJZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-3-31-24(28)22-21(19-8-4-5-9-20(19)32-22)25-23(27)17-10-12-18(13-11-17)33(29,30)26-14-6-7-16(2)15-26/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3,(H,25,27)/t16-/m0/s1.
What are the key properties of ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate?
ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 42427921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).