1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid

C14H17NO5S — CID 122101452

IUPAC1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cccc3c2OCC3)CC1
InChIInChI=1S/C14H17NO5S/c16-14(17)11-4-7-15(8-5-11)21(18,19)12-3-1-2-10-6-9-20-13(10)12/h1-3,11H,4-9H2,(H,16,17)
InChIKeyQCRZFUQYOOYMAW-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.11
Rot. Bonds3

About 1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid

1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 122101452) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid
PubChem CID122101452
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cccc3c2OCC3)CC1
InChIInChI=1S/C14H17NO5S/c16-14(17)11-4-7-15(8-5-11)21(18,19)12-3-1-2-10-6-9-20-13(10)12/h1-3,11H,4-9H2,(H,16,17)
InChIKeyQCRZFUQYOOYMAW-UHFFFAOYSA-N
XLogP1.11
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-N,N-dimethylpyrrolidine-3-carboxamide
CID 139013799
4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid
CID 136548425
1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 43361281
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
4-[1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidin-3-yl]pyridine
CID 126841087
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
10-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 128850873
1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine]
CID 128851107
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048
1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 122068242
1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 122068400

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid (CID 122101452) is 1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2cccc3c2OCC3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is QCRZFUQYOOYMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-14(17)11-4-7-15(8-5-11)21(18,19)12-3-1-2-10-6-9-20-13(10)12/h1-3,11H,4-9H2,(H,16,17).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid?
1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 122101452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).