methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate

C11H22N2O5S — CID 114464433

IUPACmethyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCCCCC1CC(C)O
InChIInChI=1S/C11H22N2O5S/c1-9(14)8-10-6-4-3-5-7-13(10)19(16,17)12-11(15)18-2/h9-10,14H,3-8H2,1-2H3,(H,12,15)
InChIKeyKWMFMJIWSPUJHQ-UHFFFAOYSA-N
MW294.37 g/mol
LogP0.60
Rot. Bonds4

About methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate

methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate (PubChem CID 114464433) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate
PubChem CID114464433
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Namemethyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCCCCC1CC(C)O
InChIInChI=1S/C11H22N2O5S/c1-9(14)8-10-6-4-3-5-7-13(10)19(16,17)12-11(15)18-2/h9-10,14H,3-8H2,1-2H3,(H,12,15)
InChIKeyKWMFMJIWSPUJHQ-UHFFFAOYSA-N
XLogP0.60
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[2-(2-hydroxypropyl)piperidin-1-yl]sulfonylcarbamate
CID 114464428
2-(2-hydroxypropyl)-N-propan-2-ylazepane-1-sulfonamide
CID 114809952
1-(1-methylsulfonylazepan-2-yl)propan-2-ol
CID 79559855
methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114466523
methyl N-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114465274
1-(1-piperidin-1-ylsulfonylazepan-2-yl)propan-2-ol
CID 79560533
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
methyl 2-[2-(2-hydroxypropyl)pyrrolidin-1-yl]sulfonylacetate
CID 79547052
1-(1-piperidin-1-ylsulfonylpyrrolidin-2-yl)propan-2-ol
CID 79545984
propan-2-yl N-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114464141
1-(1-pyrrolidin-1-ylsulfonylpyrrolidin-2-yl)propan-2-ol
CID 79545900

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate?
The IUPAC name of methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate (CID 114464433) is methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate.
What is the SMILES notation for methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate?
The canonical SMILES for methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate is COC(=O)NS(=O)(=O)N1CCCCCC1CC(C)O.
What is the InChIKey of methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate?
The InChIKey is KWMFMJIWSPUJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-9(14)8-10-6-4-3-5-7-13(10)19(16,17)12-11(15)18-2/h9-10,14H,3-8H2,1-2H3,(H,12,15).
What are the key properties of methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate?
methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate has a molecular weight of 294.37 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate is sourced from PubChem (CID 114464433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).