ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate

C8H15BrN2O5S — CID 114466959

IUPACethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCOCC1CBr
InChIInChI=1S/C8H15BrN2O5S/c1-2-16-8(12)10-17(13,14)11-3-4-15-6-7(11)5-9/h7H,2-6H2,1H3,(H,10,12)
InChIKeyNFBKVBBACCROEH-UHFFFAOYSA-N
MW331.19 g/mol
LogP0.07
Rot. Bonds4

About ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate

ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate (PubChem CID 114466959) has the molecular formula C8H15BrN2O5S and a molecular weight of 331.19 g/mol. Its IUPAC name is ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate
PubChem CID114466959
Molecular FormulaC8H15BrN2O5S
Molecular Weight331.19 g/mol
Exact Mass329.99
IUPAC Nameethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCOCC1CBr
InChIInChI=1S/C8H15BrN2O5S/c1-2-16-8(12)10-17(13,14)11-3-4-15-6-7(11)5-9/h7H,2-6H2,1H3,(H,10,12)
InChIKeyNFBKVBBACCROEH-UHFFFAOYSA-N
XLogP0.07
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate
CID 114466212
ethyl N-[2-(2-hydroxypropyl)piperidin-1-yl]sulfonylcarbamate
CID 114464428
methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114466523
ethyl N-(2,5-diethylpiperazin-1-yl)sulfonylcarbamate
CID 114464913
3-(hydroxymethyl)-N-propylmorpholine-4-sulfonamide
CID 114809867
1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776352
2-[4-(propylsulfamoyl)morpholin-3-yl]acetic acid
CID 114806693
ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate
CID 114466815
ethyl N-[2-(methylaminomethyl)morpholin-4-yl]sulfonylcarbamate
CID 114465185
2-[4-(ethoxycarbonylsulfamoyl)morpholin-2-yl]acetic acid
CID 114462839
ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate
CID 114465316
4-[ethoxycarbonylsulfamoyl(ethyl)amino]oxolane-3-carboxylic acid
CID 114462823

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate?
The IUPAC name of ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate (CID 114466959) is ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)N1CCOCC1CBr.
What is the InChIKey of ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate?
The InChIKey is NFBKVBBACCROEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrN2O5S/c1-2-16-8(12)10-17(13,14)11-3-4-15-6-7(11)5-9/h7H,2-6H2,1H3,(H,10,12).
What are the key properties of ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate?
ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate has a molecular weight of 331.19 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate is sourced from PubChem (CID 114466959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).