N-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide

C12H24BrNO3S — CID 103969970

IUPACN-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NCC1(CBr)CCCCC1
InChIInChI=1S/C12H24BrNO3S/c1-2-17-8-9-18(15,16)14-11-12(10-13)6-4-3-5-7-12/h14H,2-11H2,1H3
InChIKeyWAOROUOLZNKWFP-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.29
Rot. Bonds8

About N-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide

N-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide (PubChem CID 103969970) has the molecular formula C12H24BrNO3S and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide
PubChem CID103969970
Molecular FormulaC12H24BrNO3S
Molecular Weight342.30 g/mol
Exact Mass341.07
IUPAC NameN-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NCC1(CBr)CCCCC1
InChIInChI=1S/C12H24BrNO3S/c1-2-17-8-9-18(15,16)14-11-12(10-13)6-4-3-5-7-12/h14H,2-11H2,1H3
InChIKeyWAOROUOLZNKWFP-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide?
The IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide (CID 103969970) is N-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide is CCOCCS(=O)(=O)NCC1(CBr)CCCCC1.
What is the InChIKey of N-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide?
The InChIKey is WAOROUOLZNKWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO3S/c1-2-17-8-9-18(15,16)14-11-12(10-13)6-4-3-5-7-12/h14H,2-11H2,1H3.
What are the key properties of N-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide?
N-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide has a molecular weight of 342.30 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide is sourced from PubChem (CID 103969970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).