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

C17H21NO5S — CID 3243996

IUPAC5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIInChI=1S/C17H21NO5S/c1-10-6-11(2)9-18(8-10)24(21,22)13-4-5-15-14(7-13)12(3)16(23-15)17(19)20/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,19,20)
InChIKeyNYSYYVATXNVNCP-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.11
Rot. Bonds3

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

5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 3243996) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID3243996
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIInChI=1S/C17H21NO5S/c1-10-6-11(2)9-18(8-10)24(21,22)13-4-5-15-14(7-13)12(3)16(23-15)17(19)20/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,19,20)
InChIKeyNYSYYVATXNVNCP-UHFFFAOYSA-N
XLogP3.11
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid (CID 3243996) is 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12.
What is the InChIKey of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is NYSYYVATXNVNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-10-6-11(2)9-18(8-10)24(21,22)13-4-5-15-14(7-13)12(3)16(23-15)17(19)20/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,19,20).
What are the key properties of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid?
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 351.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 3243996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).