ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate

C10H19BrN2O5S — CID 114466815

IUPACethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCC(OCCBr)CC1
InChIInChI=1S/C10H19BrN2O5S/c1-2-17-10(14)12-19(15,16)13-6-3-9(4-7-13)18-8-5-11/h9H,2-8H2,1H3,(H,12,14)
InChIKeyLHNSNMJPDAMRIO-UHFFFAOYSA-N
MW359.24 g/mol
LogP0.85
Rot. Bonds6

About ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate

ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate (PubChem CID 114466815) has the molecular formula C10H19BrN2O5S and a molecular weight of 359.24 g/mol. Its IUPAC name is ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate
PubChem CID114466815
Molecular FormulaC10H19BrN2O5S
Molecular Weight359.24 g/mol
Exact Mass358.02
IUPAC Nameethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCC(OCCBr)CC1
InChIInChI=1S/C10H19BrN2O5S/c1-2-17-10(14)12-19(15,16)13-6-3-9(4-7-13)18-8-5-11/h9H,2-8H2,1H3,(H,12,14)
InChIKeyLHNSNMJPDAMRIO-UHFFFAOYSA-N
XLogP0.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(ethoxycarbonylsulfamoyl)piperidin-4-yl]oxypropanoic acid
CID 114462701
ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate
CID 114463033
ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate
CID 114463635
ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate
CID 114465316
4-(2-bromoethoxy)-N-methyl-N-propan-2-ylpiperidine-1-sulfonamide
CID 82700863
methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate
CID 114465560
ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate
CID 107161358
ethyl N-[4-(2-cyanopropan-2-yl)piperazin-1-yl]sulfonylcarbamate
CID 114463435
ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate
CID 114464489
ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate
CID 104929373
methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate
CID 114466190
ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate
CID 114466959

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate?
The IUPAC name of ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate (CID 114466815) is ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)N1CCC(OCCBr)CC1.
What is the InChIKey of ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate?
The InChIKey is LHNSNMJPDAMRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2O5S/c1-2-17-10(14)12-19(15,16)13-6-3-9(4-7-13)18-8-5-11/h9H,2-8H2,1H3,(H,12,14).
What are the key properties of ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate?
ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate has a molecular weight of 359.24 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 114466815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).