1-benzylsulfonylpiperidine-4-carboxylic acid

C13H17NO4S — CID 16776857

IUPAC1-benzylsulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C13H17NO4S/c15-13(16)12-6-8-14(9-7-12)19(17,18)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKeyFGFWJLWMBIOVPM-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.31
Rot. Bonds4

About 1-benzylsulfonylpiperidine-4-carboxylic acid

1-benzylsulfonylpiperidine-4-carboxylic acid (PubChem CID 16776857) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-benzylsulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-benzylsulfonylpiperidine-4-carboxylic acid
PubChem CID16776857
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name1-benzylsulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C13H17NO4S/c15-13(16)12-6-8-14(9-7-12)19(17,18)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKeyFGFWJLWMBIOVPM-UHFFFAOYSA-N
XLogP1.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-benzylsulfonylpiperidine-4-carboxylic acid (CID 16776857) is 1-benzylsulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-benzylsulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-benzylsulfonylpiperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylsulfonylpiperidine-4-carboxylic acid?
The InChIKey is FGFWJLWMBIOVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-13(16)12-6-8-14(9-7-12)19(17,18)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16).
What are the key properties of 1-benzylsulfonylpiperidine-4-carboxylic acid?
1-benzylsulfonylpiperidine-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 16776857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).