2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine

C21H35N3O4S — CID 91287343

IUPAC2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine
SMILESC=C(N(C)C)N(C)C.Cc1ccc(S(=O)(=O)OCCC2CCN(C=O)CC2)cc1
InChIInChI=1S/C15H21NO4S.C6H14N2/c1-13-2-4-15(5-3-13)21(18,19)20-11-8-14-6-9-16(12-17)10-7-14;1-6(7(2)3)8(4)5/h2-5,12,14H,6-11H2,1H3;1H2,2-5H3
InChIKeyVPUIIHNCUNNJSR-UHFFFAOYSA-N
MW425.60 g/mol
LogP2.54
Rot. Bonds8

About 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine

2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine (PubChem CID 91287343) has the molecular formula C21H35N3O4S and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine.

Molecular Properties

Compound Name2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine
PubChem CID91287343
Molecular FormulaC21H35N3O4S
Molecular Weight425.60 g/mol
Exact Mass425.23
IUPAC Name2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine
SMILESC=C(N(C)C)N(C)C.Cc1ccc(S(=O)(=O)OCCC2CCN(C=O)CC2)cc1
InChIInChI=1S/C15H21NO4S.C6H14N2/c1-13-2-4-15(5-3-13)21(18,19)20-11-8-14-6-9-16(12-17)10-7-14;1-6(7(2)3)8(4)5/h2-5,12,14H,6-11H2,1H3;1H2,2-5H3
InChIKeyVPUIIHNCUNNJSR-UHFFFAOYSA-N
XLogP2.54
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 52.54
H-Bond Donors ≤ 50
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;4-(2-hydroxyethyl)piperidine-1-carbaldehyde
CID 158185948
2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate
CID 139947969
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
(2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid
CID 141194551
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate
CID 10972848
tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 143429984
methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate
CID 59154183
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-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633

Frequently Asked Questions

What is the IUPAC name of 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine?
The IUPAC name of 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine (CID 91287343) is 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine.
What is the SMILES notation for 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine?
The canonical SMILES for 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine is C=C(N(C)C)N(C)C.Cc1ccc(S(=O)(=O)OCCC2CCN(C=O)CC2)cc1.
What is the InChIKey of 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine?
The InChIKey is VPUIIHNCUNNJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S.C6H14N2/c1-13-2-4-15(5-3-13)21(18,19)20-11-8-14-6-9-16(12-17)10-7-14;1-6(7(2)3)8(4)5/h2-5,12,14H,6-11H2,1H3;1H2,2-5H3.
What are the key properties of 2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine?
2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine has a molecular weight of 425.60 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 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;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine is sourced from PubChem (CID 91287343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).