ethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate

C11H21BrN2O4S — CID 114466708

IUPACethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)NCC1CCCCC1CBr
InChIInChI=1S/C11H21BrN2O4S/c1-2-18-11(15)14-19(16,17)13-8-10-6-4-3-5-9(10)7-12/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyTUUZDNAXMSBXGA-UHFFFAOYSA-N
MW357.27 g/mol
LogP1.77
Rot. Bonds6

About ethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate

ethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate (PubChem CID 114466708) has the molecular formula C11H21BrN2O4S and a molecular weight of 357.27 g/mol. Its IUPAC name is ethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate
PubChem CID114466708
Molecular FormulaC11H21BrN2O4S
Molecular Weight357.27 g/mol
Exact Mass356.04
IUPAC Nameethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)NCC1CCCCC1CBr
InChIInChI=1S/C11H21BrN2O4S/c1-2-18-11(15)14-19(16,17)13-8-10-6-4-3-5-9(10)7-12/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyTUUZDNAXMSBXGA-UHFFFAOYSA-N
XLogP1.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[[2-(bromomethyl)cyclopentyl]methylsulfamoyl]carbamate
CID 114466703
ethyl N-[2-(cycloheptylamino)ethylsulfamoyl]carbamate
CID 114465230
ethyl N-(piperidin-3-ylmethylsulfamoyl)carbamate
CID 114463214
propan-2-yl N-[[2-(hydroxymethyl)cyclohexyl]methylsulfamoyl]carbamate
CID 114464267
ethyl N-[2-(cyclopropylamino)ethylsulfamoyl]carbamate
CID 114464719
ethyl N-(propylsulfamoyl)carbamate
CID 114463072
ethyl N-(6-bromohexylsulfamoyl)carbamate
CID 107848893
ethyl N-(2-piperidin-3-ylethylsulfamoyl)carbamate
CID 114463242
N-[[2-(bromomethyl)cyclohexyl]methyl]-1-cyclohexylmethanesulfonamide
CID 114295370
ethyl N-(2-chloroethylsulfamoyl)carbamate
CID 114464062
ethyl N-(1-bromopropan-2-ylsulfamoyl)carbamate
CID 114466677
propan-2-yl N-[[2-(bromomethyl)cyclohexyl]sulfamoyl]carbamate
CID 114179792

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate?
The IUPAC name of ethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate (CID 114466708) is ethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate?
The canonical SMILES for ethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate is CCOC(=O)NS(=O)(=O)NCC1CCCCC1CBr.
What is the InChIKey of ethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate?
The InChIKey is TUUZDNAXMSBXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2O4S/c1-2-18-11(15)14-19(16,17)13-8-10-6-4-3-5-9(10)7-12/h9-10,13H,2-8H2,1H3,(H,14,15).
What are the key properties of ethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate?
ethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate has a molecular weight of 357.27 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-(bromomethyl)cyclohexyl]methylsulfamoyl]carbamate is sourced from PubChem (CID 114466708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).