[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate

C17H24N2O4S — CID 135173250

IUPAC[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCN(C(=O)N3CCC3)CC2)cc1
InChIInChI=1S/C17H24N2O4S/c1-14-3-5-16(6-4-14)24(21,22)23-13-15-7-11-19(12-8-15)17(20)18-9-2-10-18/h3-6,15H,2,7-13H2,1H3
InChIKeyBGTIWQCEGYPWNV-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.24
Rot. Bonds4

About [1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate

[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 135173250) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is [1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID135173250
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCN(C(=O)N3CCC3)CC2)cc1
InChIInChI=1S/C17H24N2O4S/c1-14-3-5-16(6-4-14)24(21,22)23-13-15-7-11-19(12-8-15)17(20)18-9-2-10-18/h3-6,15H,2,7-13H2,1H3
InChIKeyBGTIWQCEGYPWNV-UHFFFAOYSA-N
XLogP2.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 22867973
tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 143429984
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
(4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate
CID 140882249
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 155600125

Frequently Asked Questions

What is the IUPAC name of [1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate (CID 135173250) is [1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCN(C(=O)N3CCC3)CC2)cc1.
What is the InChIKey of [1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BGTIWQCEGYPWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-14-3-5-16(6-4-14)24(21,22)23-13-15-7-11-19(12-8-15)17(20)18-9-2-10-18/h3-6,15H,2,7-13H2,1H3.
What are the key properties of [1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate?
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 352.46 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 135173250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).