N-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide

C11H22BrNO4S2 — CID 80668642

IUPACN-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)N(CCBr)C1CCCCC1
InChIInChI=1S/C11H22BrNO4S2/c1-18(14,15)9-10-19(16,17)13(8-7-12)11-5-3-2-4-6-11/h11H,2-10H2,1H3
InChIKeyCVFDHOVPAZESLS-UHFFFAOYSA-N
MW376.34 g/mol
LogP1.39
Rot. Bonds7

About N-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide

N-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide (PubChem CID 80668642) has the molecular formula C11H22BrNO4S2 and a molecular weight of 376.34 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide
PubChem CID80668642
Molecular FormulaC11H22BrNO4S2
Molecular Weight376.34 g/mol
Exact Mass375.02
IUPAC NameN-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)N(CCBr)C1CCCCC1
InChIInChI=1S/C11H22BrNO4S2/c1-18(14,15)9-10-19(16,17)13(8-7-12)11-5-3-2-4-6-11/h11H,2-10H2,1H3
InChIKeyCVFDHOVPAZESLS-UHFFFAOYSA-N
XLogP1.39
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 51.39
H-Bond Donors ≤ 50
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 N-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide (CID 80668642) is N-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide is CS(=O)(=O)CCS(=O)(=O)N(CCBr)C1CCCCC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide?
The InChIKey is CVFDHOVPAZESLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNO4S2/c1-18(14,15)9-10-19(16,17)13(8-7-12)11-5-3-2-4-6-11/h11H,2-10H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide?
N-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide has a molecular weight of 376.34 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 80668642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).