N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide

C11H22BrNO4S2 — CID 113271073

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C11H22BrNO4S2/c1-10-4-3-5-11(8-10,9-12)13-19(16,17)7-6-18(2,14)15/h10,13H,3-9H2,1-2H3
InChIKeyWHPJOEYDXCDOAD-UHFFFAOYSA-N
MW376.34 g/mol
LogP1.29
Rot. Bonds6

About N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide (PubChem CID 113271073) has the molecular formula C11H22BrNO4S2 and a molecular weight of 376.34 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide
PubChem CID113271073
Molecular FormulaC11H22BrNO4S2
Molecular Weight376.34 g/mol
Exact Mass375.02
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C11H22BrNO4S2/c1-10-4-3-5-11(8-10,9-12)13-19(16,17)7-6-18(2,14)15/h10,13H,3-9H2,1-2H3
InChIKeyWHPJOEYDXCDOAD-UHFFFAOYSA-N
XLogP1.29
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058115
N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide
CID 82843496
N-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide
CID 103521780
N-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide
CID 106367724
N-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide
CID 113271043
N-[1-(bromomethyl)-3-methylcyclohexyl]cyclohexanesulfonamide
CID 113271060
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,2-dimethylpropane-1-sulfonamide
CID 113271061
N-[1-(bromomethyl)-3-methylcyclohexyl]cyclopentanesulfonamide
CID 113707615
N-[1-(bromomethyl)cyclohexyl]propane-1-sulfonamide
CID 114293729
N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide
CID 114293740
N-[1-(bromomethyl)cyclohexyl]butane-1-sulfonamide
CID 114293758
N-[1-(bromomethyl)cyclohexyl]propane-2-sulfonamide
CID 114293760

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide (CID 113271073) is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide is CC1CCCC(CBr)(NS(=O)(=O)CCS(C)(=O)=O)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide?
The InChIKey is WHPJOEYDXCDOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNO4S2/c1-10-4-3-5-11(8-10,9-12)13-19(16,17)7-6-18(2,14)15/h10,13H,3-9H2,1-2H3.
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide has a molecular weight of 376.34 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 113271073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).