1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde

C12H14BrNO3S — CID 63846227

IUPAC1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde
SMILESO=CC1CCCN(S(=O)(=O)c2ccccc2Br)C1
InChIInChI=1S/C12H14BrNO3S/c13-11-5-1-2-6-12(11)18(16,17)14-7-3-4-10(8-14)9-15/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyTXVQDJPWWUDOMJ-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.05
Rot. Bonds3

About 1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde

1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde (PubChem CID 63846227) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde
PubChem CID63846227
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde
SMILESO=CC1CCCN(S(=O)(=O)c2ccccc2Br)C1
InChIInChI=1S/C12H14BrNO3S/c13-11-5-1-2-6-12(11)18(16,17)14-7-3-4-10(8-14)9-15/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyTXVQDJPWWUDOMJ-UHFFFAOYSA-N
XLogP2.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)piperidine-3-carbaldehyde
CID 63845737
3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80674640
[1-(2-bromophenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119969035
1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
CID 107652875
1-[1-(2-bromophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61203801
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
CID 63845886
1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846066
1-pyridin-4-ylsulfonylpiperidine-3-carbaldehyde
CID 175817763
4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3858856
1-(2-bromophenyl)sulfonyl-3-cyclohexylsulfonylazetidine
CID 90594041
1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 47104020
3-(benzenesulfonyl)-1-(2-bromophenyl)sulfonylpyrrolidine
CID 90585024

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde?
The IUPAC name of 1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde (CID 63846227) is 1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde.
What is the SMILES notation for 1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde?
The canonical SMILES for 1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde is O=CC1CCCN(S(=O)(=O)c2ccccc2Br)C1.
What is the InChIKey of 1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde?
The InChIKey is TXVQDJPWWUDOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-11-5-1-2-6-12(11)18(16,17)14-7-3-4-10(8-14)9-15/h1-2,5-6,9-10H,3-4,7-8H2.
What are the key properties of 1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde?
1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde has a molecular weight of 332.22 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde is sourced from PubChem (CID 63846227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).