1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde

C12H12BrF2NO3S — CID 63846387

IUPAC1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde
SMILESO=CC1CCCCN1S(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H12BrF2NO3S/c13-10-5-8(14)6-11(15)12(10)20(18,19)16-4-2-1-3-9(16)7-17/h5-7,9H,1-4H2
InChIKeyQBYRPSUCPKRGIR-UHFFFAOYSA-N
MW368.20 g/mol
LogP2.47
Rot. Bonds3

About 1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde

1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde (PubChem CID 63846387) has the molecular formula C12H12BrF2NO3S and a molecular weight of 368.20 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde
PubChem CID63846387
Molecular FormulaC12H12BrF2NO3S
Molecular Weight368.20 g/mol
Exact Mass366.97
IUPAC Name1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde
SMILESO=CC1CCCCN1S(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H12BrF2NO3S/c13-10-5-8(14)6-11(15)12(10)20(18,19)16-4-2-1-3-9(16)7-17/h5-7,9H,1-4H2
InChIKeyQBYRPSUCPKRGIR-UHFFFAOYSA-N
XLogP2.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpiperidine
CID 54917710
methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409886
(2S,6R)-1-(2-bromo-4,6-difluorophenyl)sulfonyl-2,6-dimethylpiperidine
CID 104968320
[1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786095
1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde
CID 105400762
[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969331
1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79539023
[1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62063051
1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-amine
CID 43605515
1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 60971816
1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpiperazine
CID 62672617
N-methyl-1-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63249919

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde (CID 63846387) is 1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde is O=CC1CCCCN1S(=O)(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde?
The InChIKey is QBYRPSUCPKRGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO3S/c13-10-5-8(14)6-11(15)12(10)20(18,19)16-4-2-1-3-9(16)7-17/h5-7,9H,1-4H2.
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde?
1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde has a molecular weight of 368.20 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde is sourced from PubChem (CID 63846387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).