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

C12H24BrNO3S — CID 113271069

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NC1(CBr)CCCC(C)C1
InChIInChI=1S/C12H24BrNO3S/c1-3-17-7-8-18(15,16)14-12(10-13)6-4-5-11(2)9-12/h11,14H,3-10H2,1-2H3
InChIKeyJSNRNVJAVMADPV-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.29
Rot. Bonds7

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

N-[1-(bromomethyl)-3-methylcyclohexyl]-2-ethoxyethanesulfonamide (PubChem CID 113271069) has the molecular formula C12H24BrNO3S and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-ethoxyethanesulfonamide
PubChem CID113271069
Molecular FormulaC12H24BrNO3S
Molecular Weight342.30 g/mol
Exact Mass341.07
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NC1(CBr)CCCC(C)C1
InChIInChI=1S/C12H24BrNO3S/c1-3-17-7-8-18(15,16)14-12(10-13)6-4-5-11(2)9-12/h11,14H,3-10H2,1-2H3
InChIKeyJSNRNVJAVMADPV-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide
CID 103521780
N-[2-(bromomethyl)cyclohexyl]-2-ethoxyethanesulfonamide
CID 106367719
N-[1-(bromomethyl)cyclohexyl]-2-propan-2-yloxyethanesulfonamide
CID 113271038
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]-1-(oxolan-2-yl)methanesulfonamide
CID 113271072
N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide
CID 113271075
N-[1-(bromomethyl)-4-methylcyclohexyl]oxane-4-sulfonamide
CID 113271085
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-propan-2-yloxyethanesulfonamide
CID 113271088
N-[1-(bromomethyl)-3-methylcyclohexyl]cyclopentanesulfonamide
CID 113707615
N-[1-(bromomethyl)cyclohexyl]-3-methoxypropane-1-sulfonamide
CID 114293718
N-[1-(bromomethyl)cyclohexyl]-2-ethoxyethanesulfonamide
CID 114293755

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-ethoxyethanesulfonamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-ethoxyethanesulfonamide (CID 113271069) is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-ethoxyethanesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-ethoxyethanesulfonamide is CCOCCS(=O)(=O)NC1(CBr)CCCC(C)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-ethoxyethanesulfonamide?
The InChIKey is JSNRNVJAVMADPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO3S/c1-3-17-7-8-18(15,16)14-12(10-13)6-4-5-11(2)9-12/h11,14H,3-10H2,1-2H3.
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-ethoxyethanesulfonamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-ethoxyethanesulfonamide has a molecular weight of 342.30 g/mol, XLogP of 2.29, 7 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]-2-ethoxyethanesulfonamide is sourced from PubChem (CID 113271069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).