3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid

C16H19NO5S — CID 3240912

IUPAC3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12
InChIInChI=1S/C16H19NO5S/c1-10-5-7-17(8-6-10)23(20,21)12-3-4-14-13(9-12)11(2)15(22-14)16(18)19/h3-4,9-10H,5-8H2,1-2H3,(H,18,19)
InChIKeyMXVRNKDGJMMDJI-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.86
Rot. Bonds3

About 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid

3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid (PubChem CID 3240912) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid
PubChem CID3240912
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12
InChIInChI=1S/C16H19NO5S/c1-10-5-7-17(8-6-10)23(20,21)12-3-4-14-13(9-12)11(2)15(22-14)16(18)19/h3-4,9-10H,5-8H2,1-2H3,(H,18,19)
InChIKeyMXVRNKDGJMMDJI-UHFFFAOYSA-N
XLogP2.86
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid (CID 3240912) is 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12.
What is the InChIKey of 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid?
The InChIKey is MXVRNKDGJMMDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-10-5-7-17(8-6-10)23(20,21)12-3-4-14-13(9-12)11(2)15(22-14)16(18)19/h3-4,9-10H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid?
3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 3240912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).