N-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide

C13H24BrNO3S — CID 113271072

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)CC2CCCO2)C1
InChIInChI=1S/C13H24BrNO3S/c1-11-4-2-6-13(8-11,10-14)15-19(16,17)9-12-5-3-7-18-12/h11-12,15H,2-10H2,1H3
InChIKeyWKCRWSHMOXVLLB-UHFFFAOYSA-N
MW354.31 g/mol
LogP2.43
Rot. Bonds5

About N-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide (PubChem CID 113271072) has the molecular formula C13H24BrNO3S and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide
PubChem CID113271072
Molecular FormulaC13H24BrNO3S
Molecular Weight354.31 g/mol
Exact Mass353.07
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)CC2CCCO2)C1
InChIInChI=1S/C13H24BrNO3S/c1-11-4-2-6-13(8-11,10-14)15-19(16,17)9-12-5-3-7-18-12/h11-12,15H,2-10H2,1H3
InChIKeyWKCRWSHMOXVLLB-UHFFFAOYSA-N
XLogP2.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide (CID 113271072) is N-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide is CC1CCCC(CBr)(NS(=O)(=O)CC2CCCO2)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide?
The InChIKey is WKCRWSHMOXVLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO3S/c1-11-4-2-6-13(8-11,10-14)15-19(16,17)9-12-5-3-7-18-12/h11-12,15H,2-10H2,1H3.
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide has a molecular weight of 354.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-1-(oxolan-2-yl)methanesulfonamide is sourced from PubChem (CID 113271072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).