1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde

C16H23NO3S — CID 63845187

IUPAC1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCCCC2C=O)cc1
InChIInChI=1S/C16H23NO3S/c1-3-13(2)14-7-9-16(10-8-14)21(19,20)17-11-5-4-6-15(17)12-18/h7-10,12-13,15H,3-6,11H2,1-2H3
InChIKeyVQFNABBLAQLKGW-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.94
Rot. Bonds5

About 1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde

1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde (PubChem CID 63845187) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde
PubChem CID63845187
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCCCC2C=O)cc1
InChIInChI=1S/C16H23NO3S/c1-3-13(2)14-7-9-16(10-8-14)21(19,20)17-11-5-4-6-15(17)12-18/h7-10,12-13,15H,3-6,11H2,1-2H3
InChIKeyVQFNABBLAQLKGW-UHFFFAOYSA-N
XLogP2.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-butan-2-ylphenyl)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-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237853
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162
[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963645
1-(4-butan-2-ylphenyl)sulfonylpyrrolidin-3-ol
CID 62917135
5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 114614929
N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990196
2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8003680
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide
CID 19684570
[1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
CID 120718960
N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 55648006

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde?
The IUPAC name of 1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde (CID 63845187) is 1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde?
The canonical SMILES for 1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde is CCC(C)c1ccc(S(=O)(=O)N2CCCCC2C=O)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde?
The InChIKey is VQFNABBLAQLKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-13(2)14-7-9-16(10-8-14)21(19,20)17-11-5-4-6-15(17)12-18/h7-10,12-13,15H,3-6,11H2,1-2H3.
What are the key properties of 1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde?
1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde has a molecular weight of 309.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde is sourced from PubChem (CID 63845187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).