3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid

C14H15NO5S — CID 3381775

IUPAC3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C14H15NO5S/c1-9-11-8-10(21(18,19)15-6-2-3-7-15)4-5-12(11)20-13(9)14(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyIOIKVHZLPIOZFP-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.22
Rot. Bonds3

About 3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid

3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid (PubChem CID 3381775) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid
PubChem CID3381775
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C14H15NO5S/c1-9-11-8-10(21(18,19)15-6-2-3-7-15)4-5-12(11)20-13(9)14(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyIOIKVHZLPIOZFP-UHFFFAOYSA-N
XLogP2.22
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid (CID 3381775) is 3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCCC3)cc12.
What is the InChIKey of 3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid?
The InChIKey is IOIKVHZLPIOZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-9-11-8-10(21(18,19)15-6-2-3-7-15)4-5-12(11)20-13(9)14(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid?
3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 3381775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).