ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate

C18H24N2O5S — CID 120875485

IUPACethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCCC3CNC)cc2c1C
InChIInChI=1S/C18H24N2O5S/c1-4-24-18(21)17-12(2)15-10-14(7-8-16(15)25-17)26(22,23)20-9-5-6-13(20)11-19-3/h7-8,10,13,19H,4-6,9,11H2,1-3H3
InChIKeyRTJSVSCLCLYKSV-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.29
Rot. Bonds6

About ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate

ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate (PubChem CID 120875485) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
PubChem CID120875485
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Nameethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCCC3CNC)cc2c1C
InChIInChI=1S/C18H24N2O5S/c1-4-24-18(21)17-12(2)15-10-14(7-8-16(15)25-17)26(22,23)20-9-5-6-13(20)11-19-3/h7-8,10,13,19H,4-6,9,11H2,1-3H3
InChIKeyRTJSVSCLCLYKSV-UHFFFAOYSA-N
XLogP2.29
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875011
ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate
CID 20895707
ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 51856474
ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 92877908
5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 4064905
ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 120874822
ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 92502954
methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991348
ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 120876450
ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate
CID 53072014
ethyl 4-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120712093
ethyl 3-methyl-5-[[(3S)-pyrrolidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 124725014

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate (CID 120875485) is ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCCC3CNC)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate?
The InChIKey is RTJSVSCLCLYKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-4-24-18(21)17-12(2)15-10-14(7-8-16(15)25-17)26(22,23)20-9-5-6-13(20)11-19-3/h7-8,10,13,19H,4-6,9,11H2,1-3H3.
What are the key properties of ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 120875485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).