ethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate

C9H17ClN2O4S — CID 114466212

IUPACethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCCCC1CCl
InChIInChI=1S/C9H17ClN2O4S/c1-2-16-9(13)11-17(14,15)12-6-4-3-5-8(12)7-10/h8H,2-7H2,1H3,(H,11,13)
InChIKeyHGGUNNMQNNLTJB-UHFFFAOYSA-N
MW284.76 g/mol
LogP1.07
Rot. Bonds4

About ethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate

ethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate (PubChem CID 114466212) has the molecular formula C9H17ClN2O4S and a molecular weight of 284.76 g/mol. Its IUPAC name is ethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate
PubChem CID114466212
Molecular FormulaC9H17ClN2O4S
Molecular Weight284.76 g/mol
Exact Mass284.06
IUPAC Nameethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCCCC1CCl
InChIInChI=1S/C9H17ClN2O4S/c1-2-16-9(13)11-17(14,15)12-6-4-3-5-8(12)7-10/h8H,2-7H2,1H3,(H,11,13)
InChIKeyHGGUNNMQNNLTJB-UHFFFAOYSA-N
XLogP1.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-(2-hydroxypropyl)piperidin-1-yl]sulfonylcarbamate
CID 114464428
methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate
CID 114464433
methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114466523
1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776352
ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate
CID 114466959
methyl N-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114465274
methyl 2-[1-(propan-2-yloxycarbonylsulfamoyl)piperidin-2-yl]acetate
CID 114465457
propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate
CID 114463754
propan-2-yl N-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114464141
propan-2-yl N-[2-(2-aminoethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 112747937
ethyl (2S)-1-chlorosulfonylpiperidine-2-carboxylate
CID 59049637
2-(chloromethyl)-1-cyclopropylsulfonylpiperidine
CID 64552452

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate?
The IUPAC name of ethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate (CID 114466212) is ethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)N1CCCCC1CCl.
What is the InChIKey of ethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate?
The InChIKey is HGGUNNMQNNLTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O4S/c1-2-16-9(13)11-17(14,15)12-6-4-3-5-8(12)7-10/h8H,2-7H2,1H3,(H,11,13).
What are the key properties of ethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate?
ethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate has a molecular weight of 284.76 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 114466212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).