1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid

C14H18BrNO5S — CID 2422389

IUPAC1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H18BrNO5S/c1-2-21-12-4-3-11(15)9-13(12)22(19,20)16-7-5-10(6-8-16)14(17)18/h3-4,9-10H,2,5-8H2,1H3,(H,17,18)
InChIKeyCXVQHCCZKVSLJX-UHFFFAOYSA-N
MW392.27 g/mol
LogP2.33
Rot. Bonds5

About 1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid

1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 2422389) has the molecular formula C14H18BrNO5S and a molecular weight of 392.27 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID2422389
Molecular FormulaC14H18BrNO5S
Molecular Weight392.27 g/mol
Exact Mass391.01
IUPAC Name1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H18BrNO5S/c1-2-21-12-4-3-11(15)9-13(12)22(19,20)16-7-5-10(6-8-16)14(17)18/h3-4,9-10H,2,5-8H2,1H3,(H,17,18)
InChIKeyCXVQHCCZKVSLJX-UHFFFAOYSA-N
XLogP2.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid (CID 2422389) is 1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid is CCOc1ccc(Br)cc1S(=O)(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is CXVQHCCZKVSLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO5S/c1-2-21-12-4-3-11(15)9-13(12)22(19,20)16-7-5-10(6-8-16)14(17)18/h3-4,9-10H,2,5-8H2,1H3,(H,17,18).
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 392.27 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 2422389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).