N-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide

C13H26BrNO3S — CID 113271088

IUPACN-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide
SMILESCC1CCC(CBr)(NS(=O)(=O)CCOC(C)C)CC1
InChIInChI=1S/C13H26BrNO3S/c1-11(2)18-8-9-19(16,17)15-13(10-14)6-4-12(3)5-7-13/h11-12,15H,4-10H2,1-3H3
InChIKeyALNGNIJXKFUAPI-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.67
Rot. Bonds7

About N-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide

N-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide (PubChem CID 113271088) has the molecular formula C13H26BrNO3S and a molecular weight of 356.33 g/mol. Its IUPAC name is N-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide
PubChem CID113271088
Molecular FormulaC13H26BrNO3S
Molecular Weight356.33 g/mol
Exact Mass355.08
IUPAC NameN-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide
SMILESCC1CCC(CBr)(NS(=O)(=O)CCOC(C)C)CC1
InChIInChI=1S/C13H26BrNO3S/c1-11(2)18-8-9-19(16,17)15-13(10-14)6-4-12(3)5-7-13/h11-12,15H,4-10H2,1-3H3
InChIKeyALNGNIJXKFUAPI-UHFFFAOYSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.67
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)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide?
The IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide (CID 113271088) is N-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide is CC1CCC(CBr)(NS(=O)(=O)CCOC(C)C)CC1.
What is the InChIKey of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide?
The InChIKey is ALNGNIJXKFUAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BrNO3S/c1-11(2)18-8-9-19(16,17)15-13(10-14)6-4-12(3)5-7-13/h11-12,15H,4-10H2,1-3H3.
What are the key properties of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide?
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide has a molecular weight of 356.33 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide is sourced from PubChem (CID 113271088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).