ethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate

C9H17BrN2O4S — CID 102873518

IUPACethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N(CCBr)C1CCC1
InChIInChI=1S/C9H17BrN2O4S/c1-2-16-9(13)11-17(14,15)12(7-6-10)8-4-3-5-8/h8H,2-7H2,1H3,(H,11,13)
InChIKeyDHNMWPQRMHXYBF-UHFFFAOYSA-N
MW329.22 g/mol
LogP1.23
Rot. Bonds6

About ethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate

ethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate (PubChem CID 102873518) has the molecular formula C9H17BrN2O4S and a molecular weight of 329.22 g/mol. Its IUPAC name is ethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate
PubChem CID102873518
Molecular FormulaC9H17BrN2O4S
Molecular Weight329.22 g/mol
Exact Mass328.01
IUPAC Nameethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N(CCBr)C1CCC1
InChIInChI=1S/C9H17BrN2O4S/c1-2-16-9(13)11-17(14,15)12(7-6-10)8-4-3-5-8/h8H,2-7H2,1H3,(H,11,13)
InChIKeyDHNMWPQRMHXYBF-UHFFFAOYSA-N
XLogP1.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate?
The IUPAC name of ethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate (CID 102873518) is ethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate?
The canonical SMILES for ethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate is CCOC(=O)NS(=O)(=O)N(CCBr)C1CCC1.
What is the InChIKey of ethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate?
The InChIKey is DHNMWPQRMHXYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN2O4S/c1-2-16-9(13)11-17(14,15)12(7-6-10)8-4-3-5-8/h8H,2-7H2,1H3,(H,11,13).
What are the key properties of ethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate?
ethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate has a molecular weight of 329.22 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-bromoethyl(cyclobutyl)sulfamoyl]carbamate is sourced from PubChem (CID 102873518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).