N-[1-(bromomethyl)cyclohexyl]-2-propan-2-yloxyethanesulfonamide

C12H24BrNO3S — CID 113271038

IUPACN-[1-(bromomethyl)cyclohexyl]-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)NC1(CBr)CCCCC1
InChIInChI=1S/C12H24BrNO3S/c1-11(2)17-8-9-18(15,16)14-12(10-13)6-4-3-5-7-12/h11,14H,3-10H2,1-2H3
InChIKeyPYRRTEMEROOXGU-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.43
Rot. Bonds7

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

N-[1-(bromomethyl)cyclohexyl]-2-propan-2-yloxyethanesulfonamide (PubChem CID 113271038) has the molecular formula C12H24BrNO3S and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-2-propan-2-yloxyethanesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-2-propan-2-yloxyethanesulfonamide
PubChem CID113271038
Molecular FormulaC12H24BrNO3S
Molecular Weight342.30 g/mol
Exact Mass341.07
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)NC1(CBr)CCCCC1
InChIInChI=1S/C12H24BrNO3S/c1-11(2)17-8-9-18(15,16)14-12(10-13)6-4-3-5-7-12/h11,14H,3-10H2,1-2H3
InChIKeyPYRRTEMEROOXGU-UHFFFAOYSA-N
XLogP2.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
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)cyclohexyl]-2-propan-2-yloxyethanesulfonamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-2-propan-2-yloxyethanesulfonamide (CID 113271038) is N-[1-(bromomethyl)cyclohexyl]-2-propan-2-yloxyethanesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-2-propan-2-yloxyethanesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-2-propan-2-yloxyethanesulfonamide is CC(C)OCCS(=O)(=O)NC1(CBr)CCCCC1.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-2-propan-2-yloxyethanesulfonamide?
The InChIKey is PYRRTEMEROOXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO3S/c1-11(2)17-8-9-18(15,16)14-12(10-13)6-4-3-5-7-12/h11,14H,3-10H2,1-2H3.
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-2-propan-2-yloxyethanesulfonamide?
N-[1-(bromomethyl)cyclohexyl]-2-propan-2-yloxyethanesulfonamide has a molecular weight of 342.30 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-2-propan-2-yloxyethanesulfonamide is sourced from PubChem (CID 113271038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).