1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid

C12H14BrNO4S — CID 2770158

IUPAC1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO4S/c13-9-4-6-10(7-5-9)19(17,18)14-8-2-1-3-11(14)12(15)16/h4-7,11H,1-3,8H2,(H,15,16)
InChIKeyBFYXCFKAZNUOEO-UHFFFAOYSA-N
MW348.22 g/mol
LogP2.08
Rot. Bonds3

About 1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid

1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 2770158) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID2770158
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO4S/c13-9-4-6-10(7-5-9)19(17,18)14-8-2-1-3-11(14)12(15)16/h4-7,11H,1-3,8H2,(H,15,16)
InChIKeyBFYXCFKAZNUOEO-UHFFFAOYSA-N
XLogP2.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid (CID 2770158) is 1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid is O=C(O)C1CCCCN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is BFYXCFKAZNUOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c13-9-4-6-10(7-5-9)19(17,18)14-8-2-1-3-11(14)12(15)16/h4-7,11H,1-3,8H2,(H,15,16).
What are the key properties of 1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid?
1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 348.22 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 2770158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).