1-(benzenesulfonyl)piperidine-3-carbaldehyde

C12H15NO3S — CID 63845737

IUPAC1-(benzenesulfonyl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H15NO3S/c14-10-11-5-4-8-13(9-11)17(15,16)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2
InChIKeyHPHVZJUOLGMBFG-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.29
Rot. Bonds3

About 1-(benzenesulfonyl)piperidine-3-carbaldehyde

1-(benzenesulfonyl)piperidine-3-carbaldehyde (PubChem CID 63845737) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-(benzenesulfonyl)piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)piperidine-3-carbaldehyde
PubChem CID63845737
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name1-(benzenesulfonyl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H15NO3S/c14-10-11-5-4-8-13(9-11)17(15,16)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2
InChIKeyHPHVZJUOLGMBFG-UHFFFAOYSA-N
XLogP1.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.29
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-pyridin-4-ylsulfonylpiperidine-3-carbaldehyde
CID 175817763
1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846066
1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846227
1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
CID 107652875
1-(benzenesulfonyl)-3-(chloromethyl)piperidine
CID 63397663
(3S)-1-(benzenesulfonyl)-3-propan-2-ylpiperidine
CID 58394752
1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carbaldehyde
CID 63845902
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
CID 63845886
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198963

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)piperidine-3-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)piperidine-3-carbaldehyde (CID 63845737) is 1-(benzenesulfonyl)piperidine-3-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)piperidine-3-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)piperidine-3-carbaldehyde is O=CC1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)piperidine-3-carbaldehyde?
The InChIKey is HPHVZJUOLGMBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-10-11-5-4-8-13(9-11)17(15,16)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2.
What are the key properties of 1-(benzenesulfonyl)piperidine-3-carbaldehyde?
1-(benzenesulfonyl)piperidine-3-carbaldehyde has a molecular weight of 253.32 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)piperidine-3-carbaldehyde is sourced from PubChem (CID 63845737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).