1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde

C13H17NO3S — CID 63846066

IUPAC1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCCC(C=O)C2)cc1
InChIInChI=1S/C13H17NO3S/c1-11-4-6-13(7-5-11)18(16,17)14-8-2-3-12(9-14)10-15/h4-7,10,12H,2-3,8-9H2,1H3
InChIKeyRURATDTZOZZJOB-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.59
Rot. Bonds3

About 1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde

1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde (PubChem CID 63846066) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde
PubChem CID63846066
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCCC(C=O)C2)cc1
InChIInChI=1S/C13H17NO3S/c1-11-4-6-13(7-5-11)18(16,17)14-8-2-3-12(9-14)10-15/h4-7,10,12H,2-3,8-9H2,1H3
InChIKeyRURATDTZOZZJOB-UHFFFAOYSA-N
XLogP1.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.59
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
1-pyridin-4-ylsulfonylpiperidine-3-carbaldehyde
CID 175817763
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
3-fluoro-1-(4-methylphenyl)sulfonylpiperidine
CID 102167204
3-bromo-1-(4-methylphenyl)sulfonylpiperidine
CID 80676007
1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
CID 107652875
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
CID 171769023

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde?
The IUPAC name of 1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde (CID 63846066) is 1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde?
The canonical SMILES for 1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde is Cc1ccc(S(=O)(=O)N2CCCC(C=O)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde?
The InChIKey is RURATDTZOZZJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-11-4-6-13(7-5-11)18(16,17)14-8-2-3-12(9-14)10-15/h4-7,10,12H,2-3,8-9H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde?
1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde has a molecular weight of 267.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde is sourced from PubChem (CID 63846066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).