4-bromo-3-piperidin-1-ylsulfonylbenzoic acid

C12H14BrNO4S — CID 767902

IUPAC4-bromo-3-piperidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C12H14BrNO4S/c13-10-5-4-9(12(15)16)8-11(10)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyBENVHYLMIUNALD-UHFFFAOYSA-N
MW348.22 g/mol
LogP2.32
Rot. Bonds3

About 4-bromo-3-piperidin-1-ylsulfonylbenzoic acid

4-bromo-3-piperidin-1-ylsulfonylbenzoic acid (PubChem CID 767902) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 4-bromo-3-piperidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-piperidin-1-ylsulfonylbenzoic acid
PubChem CID767902
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name4-bromo-3-piperidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C12H14BrNO4S/c13-10-5-4-9(12(15)16)8-11(10)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyBENVHYLMIUNALD-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-piperidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-piperidin-1-ylsulfonylbenzoic acid (CID 767902) is 4-bromo-3-piperidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-piperidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-piperidin-1-ylsulfonylbenzoic acid is O=C(O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 4-bromo-3-piperidin-1-ylsulfonylbenzoic acid?
The InChIKey is BENVHYLMIUNALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c13-10-5-4-9(12(15)16)8-11(10)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16).
What are the key properties of 4-bromo-3-piperidin-1-ylsulfonylbenzoic acid?
4-bromo-3-piperidin-1-ylsulfonylbenzoic acid has a molecular weight of 348.22 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-piperidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 767902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).