1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde

C13H17NO3S — CID 11140100

IUPAC1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C=O)cc1
InChIInChI=1S/C13H17NO3S/c1-11-5-7-13(8-6-11)18(16,17)14-9-3-2-4-12(14)10-15/h5-8,10,12H,2-4,9H2,1H3
InChIKeyAYTCBXVGSJDUPU-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.74
Rot. Bonds3

About 1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde

1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde (PubChem CID 11140100) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
PubChem CID11140100
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C=O)cc1
InChIInChI=1S/C13H17NO3S/c1-11-5-7-13(8-6-11)18(16,17)14-9-3-2-4-12(14)10-15/h5-8,10,12H,2-4,9H2,1H3
InChIKeyAYTCBXVGSJDUPU-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
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-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 63845187
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 114614929
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 59367764
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
1-[(4-methylphenyl)methyl]piperidine-2-carbaldehyde
CID 62655332
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
2-isocyanato-1-(4-methylphenyl)sulfonylazepane
CID 64562696

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde?
The IUPAC name of 1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde (CID 11140100) is 1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde?
The canonical SMILES for 1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde is Cc1ccc(S(=O)(=O)N2CCCCC2C=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde?
The InChIKey is AYTCBXVGSJDUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-11-5-7-13(8-6-11)18(16,17)14-9-3-2-4-12(14)10-15/h5-8,10,12H,2-4,9H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde?
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde has a molecular weight of 267.35 g/mol, XLogP of 1.74, 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-2-carbaldehyde is sourced from PubChem (CID 11140100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).