1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde

C13H16ClNO3S — CID 59367764

IUPAC1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCCC1C=O
InChIInChI=1S/C13H16ClNO3S/c1-10-5-4-7-12(14)13(10)19(17,18)15-8-3-2-6-11(15)9-16/h4-5,7,9,11H,2-3,6,8H2,1H3
InChIKeyKWWARPGERGPWCC-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.39
Rot. Bonds3

About 1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde

1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde (PubChem CID 59367764) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde
PubChem CID59367764
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCCC1C=O
InChIInChI=1S/C13H16ClNO3S/c1-10-5-4-7-12(14)13(10)19(17,18)15-8-3-2-6-11(15)9-16/h4-5,7,9,11H,2-3,6,8H2,1H3
InChIKeyKWWARPGERGPWCC-UHFFFAOYSA-N
XLogP2.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.39
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

3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propan-1-ol
CID 59367770
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde
CID 105400762
[1-(2,6-dichlorophenyl)sulfonylazepan-2-yl]methanol
CID 116636713
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-2-carbaldehyde
CID 63846213
(4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926516
2-(2-ethylazepan-1-yl)sulfonyl-3-methylaniline
CID 104688760
1-methylsulfonylpiperidine-2-carbaldehyde
CID 63845011
1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde
CID 63846387
1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 46204353
1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 66754918
1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide
CID 128776261

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde?
The IUPAC name of 1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde (CID 59367764) is 1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde is Cc1cccc(Cl)c1S(=O)(=O)N1CCCCC1C=O.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde?
The InChIKey is KWWARPGERGPWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-10-5-4-7-12(14)13(10)19(17,18)15-8-3-2-6-11(15)9-16/h4-5,7,9,11H,2-3,6,8H2,1H3.
What are the key properties of 1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde?
1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde has a molecular weight of 301.79 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde is sourced from PubChem (CID 59367764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).