2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde

C23H36N2O6S — CID 158185948

IUPAC2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde
SMILESCc1ccc(S(=O)(=O)OCCC2CCN(C=O)CC2)cc1.O=CN1CCC(CCO)CC1
InChIInChI=1S/C15H21NO4S.C8H15NO2/c1-13-2-4-15(5-3-13)21(18,19)20-11-8-14-6-9-16(12-17)10-7-14;10-6-3-8-1-4-9(7-11)5-2-8/h2-5,12,14H,6-11H2,1H3;7-8,10H,1-6H2
InChIKeyFZDGBVWSEWGTAZ-UHFFFAOYSA-N
MW468.62 g/mol
LogP2.20
Rot. Bonds9

About 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde

2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde (PubChem CID 158185948) has the molecular formula C23H36N2O6S and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde
PubChem CID158185948
Molecular FormulaC23H36N2O6S
Molecular Weight468.62 g/mol
Exact Mass468.23
IUPAC Name2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde
SMILESCc1ccc(S(=O)(=O)OCCC2CCN(C=O)CC2)cc1.O=CN1CCC(CCO)CC1
InChIInChI=1S/C15H21NO4S.C8H15NO2/c1-13-2-4-15(5-3-13)21(18,19)20-11-8-14-6-9-16(12-17)10-7-14;10-6-3-8-1-4-9(7-11)5-2-8/h2-5,12,14H,6-11H2,1H3;7-8,10H,1-6H2
InChIKeyFZDGBVWSEWGTAZ-UHFFFAOYSA-N
XLogP2.20
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine
CID 91287343
4-(2-hydroxyethyl)piperidine-1-carbaldehyde
CID 7330460
2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate
CID 139947969
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
(2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid
CID 141194551
tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 143429984
2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate
CID 167151390
methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate
CID 135394310
2-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 55064427

Frequently Asked Questions

What is the IUPAC name of 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde?
The IUPAC name of 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde (CID 158185948) is 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde.
What is the SMILES notation for 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde?
The canonical SMILES for 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde is Cc1ccc(S(=O)(=O)OCCC2CCN(C=O)CC2)cc1.O=CN1CCC(CCO)CC1.
What is the InChIKey of 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde?
The InChIKey is FZDGBVWSEWGTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S.C8H15NO2/c1-13-2-4-15(5-3-13)21(18,19)20-11-8-14-6-9-16(12-17)10-7-14;10-6-3-8-1-4-9(7-11)5-2-8/h2-5,12,14H,6-11H2,1H3;7-8,10H,1-6H2.
What are the key properties of 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde?
2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde has a molecular weight of 468.62 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde is sourced from PubChem (CID 158185948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).