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

C8H13N3O4S — CID 114463451

IUPACmethyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCC(C#N)CC1
InChIInChI=1S/C8H13N3O4S/c1-15-8(12)10-16(13,14)11-4-2-7(6-9)3-5-11/h7H,2-5H2,1H3,(H,10,12)
InChIKeyILDANQGFQDXCKU-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.18
Rot. Bonds2

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

methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate (PubChem CID 114463451) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate
PubChem CID114463451
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Namemethyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCC(C#N)CC1
InChIInChI=1S/C8H13N3O4S/c1-15-8(12)10-16(13,14)11-4-2-7(6-9)3-5-11/h7H,2-5H2,1H3,(H,10,12)
InChIKeyILDANQGFQDXCKU-UHFFFAOYSA-N
XLogP-0.18
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate
CID 114466190
methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate
CID 114466527
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
1-(methoxycarbonylsulfamoyl)azetidine-3-carboxylic acid
CID 114462717
methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
CID 114461191
methyl (3S)-1-(methoxycarbonylsulfamoyl)piperidine-3-carboxylate
CID 104929271
methyl N-(3-formylpiperidin-1-yl)sulfonylcarbamate
CID 114467155
methyl N-(3-amino-3-cyclopropylazetidin-1-yl)sulfonylcarbamate
CID 114467046
propan-2-yl N-[4-(2-aminoethyl)piperidin-1-yl]sulfonylcarbamate
CID 114464874
methyl 3-(4-cyanopiperidin-1-yl)propanoate
CID 62077331

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate?
The IUPAC name of methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate (CID 114463451) is methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate.
What is the SMILES notation for methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate?
The canonical SMILES for methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate is COC(=O)NS(=O)(=O)N1CCC(C#N)CC1.
What is the InChIKey of methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate?
The InChIKey is ILDANQGFQDXCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-15-8(12)10-16(13,14)11-4-2-7(6-9)3-5-11/h7H,2-5H2,1H3,(H,10,12).
What are the key properties of methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate?
methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate has a molecular weight of 247.28 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate is sourced from PubChem (CID 114463451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).