3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid

C13H17NO4S — CID 2842864

IUPAC3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C13H17NO4S/c1-10-5-7-14(8-6-10)19(17,18)12-4-2-3-11(9-12)13(15)16/h2-4,9-10H,5-8H2,1H3,(H,15,16)
InChIKeyPFADICZLFNMCQX-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.81
Rot. Bonds3

About 3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid

3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 2842864) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID2842864
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C13H17NO4S/c1-10-5-7-14(8-6-10)19(17,18)12-4-2-3-11(9-12)13(15)16/h2-4,9-10H,5-8H2,1H3,(H,15,16)
InChIKeyPFADICZLFNMCQX-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid (CID 2842864) is 3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid is CC1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is PFADICZLFNMCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10-5-7-14(8-6-10)19(17,18)12-4-2-3-11(9-12)13(15)16/h2-4,9-10H,5-8H2,1H3,(H,15,16).
What are the key properties of 3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 2842864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).