1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid

C13H16BrNO4S — CID 71649595

IUPAC1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccc(CBr)cc2)C1
InChIInChI=1S/C13H16BrNO4S/c14-8-10-3-5-12(6-4-10)20(18,19)15-7-1-2-11(9-15)13(16)17/h3-6,11H,1-2,7-9H2,(H,16,17)
InChIKeySOILPSIRYXIDIF-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.07
Rot. Bonds4

About 1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid

1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 71649595) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID71649595
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccc(CBr)cc2)C1
InChIInChI=1S/C13H16BrNO4S/c14-8-10-3-5-12(6-4-10)20(18,19)15-7-1-2-11(9-15)13(16)17/h3-6,11H,1-2,7-9H2,(H,16,17)
InChIKeySOILPSIRYXIDIF-UHFFFAOYSA-N
XLogP2.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 81120949
1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 23607546
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173608
1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine
CID 102963933
1-(furan-3-ylsulfonyl)piperidine-3-carboxylic acid
CID 120968848
2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65482385
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861824
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
(3R)-1-[3-(methoxymethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 136580990

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 71649595) is 1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)c2ccc(CBr)cc2)C1.
What is the InChIKey of 1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is SOILPSIRYXIDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c14-8-10-3-5-12(6-4-10)20(18,19)15-7-1-2-11(9-15)13(16)17/h3-6,11H,1-2,7-9H2,(H,16,17).
What are the key properties of 1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 362.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 71649595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).