methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate

C7H13ClN2O4S — CID 114466190

IUPACmethyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCC(Cl)CC1
InChIInChI=1S/C7H13ClN2O4S/c1-14-7(11)9-15(12,13)10-4-2-6(8)3-5-10/h6H,2-5H2,1H3,(H,9,11)
InChIKeyXBVUYISOGKSDET-UHFFFAOYSA-N
MW256.71 g/mol
LogP0.29
Rot. Bonds2

About methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate

methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate (PubChem CID 114466190) has the molecular formula C7H13ClN2O4S and a molecular weight of 256.71 g/mol. Its IUPAC name is methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate
PubChem CID114466190
Molecular FormulaC7H13ClN2O4S
Molecular Weight256.71 g/mol
Exact Mass256.03
IUPAC Namemethyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCC(Cl)CC1
InChIInChI=1S/C7H13ClN2O4S/c1-14-7(11)9-15(12,13)10-4-2-6(8)3-5-10/h6H,2-5H2,1H3,(H,9,11)
InChIKeyXBVUYISOGKSDET-UHFFFAOYSA-N
XLogP0.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 50.29
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

methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate
CID 114463451
methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate
CID 114466527
1-(methoxycarbonylsulfamoyl)azetidine-3-carboxylic acid
CID 114462717
methyl (3S)-1-(methoxycarbonylsulfamoyl)piperidine-3-carboxylate
CID 104929271
methyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate
CID 168931490
methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate
CID 114466217
methyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate
CID 114466569
methyl N-(3-formylpiperidin-1-yl)sulfonylcarbamate
CID 114467155
methyl N-(3-amino-3-cyclopropylazetidin-1-yl)sulfonylcarbamate
CID 114467046
methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
CID 114461191
1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114462674
propan-2-yl N-(azepan-1-ylsulfonyl)carbamate
CID 114463100

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate?
The IUPAC name of methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate (CID 114466190) is methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate.
What is the SMILES notation for methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate?
The canonical SMILES for methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate is COC(=O)NS(=O)(=O)N1CCC(Cl)CC1.
What is the InChIKey of methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate?
The InChIKey is XBVUYISOGKSDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClN2O4S/c1-14-7(11)9-15(12,13)10-4-2-6(8)3-5-10/h6H,2-5H2,1H3,(H,9,11).
What are the key properties of methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate?
methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate has a molecular weight of 256.71 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate is sourced from PubChem (CID 114466190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).