5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid

C17H21NO5S — CID 4064905

IUPAC5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCCC1CCCCN1S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C17H21NO5S/c1-3-12-6-4-5-9-18(12)24(21,22)13-7-8-15-14(10-13)11(2)16(23-15)17(19)20/h7-8,10,12H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyRIPMIWGMURZZCE-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.39
Rot. Bonds4

About 5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid

5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 4064905) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID4064905
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCCC1CCCCN1S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C17H21NO5S/c1-3-12-6-4-5-9-18(12)24(21,22)13-7-8-15-14(10-13)11(2)16(23-15)17(19)20/h7-8,10,12H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyRIPMIWGMURZZCE-UHFFFAOYSA-N
XLogP3.39
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875485
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 4583854
ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 92502954
ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 51856474
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 5220536
5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 53212392
(4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 4061891
(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 5091000
ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate
CID 20895707
ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875011
ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 120874822

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid (CID 4064905) is 5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid is CCC1CCCCN1S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1.
What is the InChIKey of 5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is RIPMIWGMURZZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-3-12-6-4-5-9-18(12)24(21,22)13-7-8-15-14(10-13)11(2)16(23-15)17(19)20/h7-8,10,12H,3-6,9H2,1-2H3,(H,19,20).
What are the key properties of 5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid?
5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 351.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 4064905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).