2-methyl-5-piperidin-1-ylsulfonylbenzoic acid

C13H17NO4S — CID 871222

IUPAC2-methyl-5-piperidin-1-ylsulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O
InChIInChI=1S/C13H17NO4S/c1-10-5-6-11(9-12(10)13(15)16)19(17,18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyVWAYHOTULMZDBG-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.87
Rot. Bonds3

About 2-methyl-5-piperidin-1-ylsulfonylbenzoic acid

2-methyl-5-piperidin-1-ylsulfonylbenzoic acid (PubChem CID 871222) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-methyl-5-piperidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-methyl-5-piperidin-1-ylsulfonylbenzoic acid
PubChem CID871222
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-methyl-5-piperidin-1-ylsulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O
InChIInChI=1S/C13H17NO4S/c1-10-5-6-11(9-12(10)13(15)16)19(17,18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyVWAYHOTULMZDBG-UHFFFAOYSA-N
XLogP1.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-5-piperidin-1-ylsulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-piperidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 2-methyl-5-piperidin-1-ylsulfonylbenzoic acid (CID 871222) is 2-methyl-5-piperidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 2-methyl-5-piperidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 2-methyl-5-piperidin-1-ylsulfonylbenzoic acid is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-piperidin-1-ylsulfonylbenzoic acid?
The InChIKey is VWAYHOTULMZDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10-5-6-11(9-12(10)13(15)16)19(17,18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16).
What are the key properties of 2-methyl-5-piperidin-1-ylsulfonylbenzoic acid?
2-methyl-5-piperidin-1-ylsulfonylbenzoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-piperidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 871222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).