N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methyl-2-methylsulfonylpropanamide

C13H24BrNO3S — CID 113275660

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC1CCCC(CBr)(NC(=O)C(C)(C)S(C)(=O)=O)C1
InChIInChI=1S/C13H24BrNO3S/c1-10-6-5-7-13(8-10,9-14)15-11(16)12(2,3)19(4,17)18/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeyAICSKDJYFZKWQS-UHFFFAOYSA-N
MW354.31 g/mol
LogP2.27
Rot. Bonds4

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

N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methyl-2-methylsulfonylpropanamide (PubChem CID 113275660) has the molecular formula C13H24BrNO3S and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-methyl-2-methylsulfonylpropanamide
PubChem CID113275660
Molecular FormulaC13H24BrNO3S
Molecular Weight354.31 g/mol
Exact Mass353.07
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC1CCCC(CBr)(NC(=O)C(C)(C)S(C)(=O)=O)C1
InChIInChI=1S/C13H24BrNO3S/c1-10-6-5-7-13(8-10,9-14)15-11(16)12(2,3)19(4,17)18/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeyAICSKDJYFZKWQS-UHFFFAOYSA-N
XLogP2.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.27
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]-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methyl-2-methylsulfonylpropanamide (CID 113275660) is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methyl-2-methylsulfonylpropanamide is CC1CCCC(CBr)(NC(=O)C(C)(C)S(C)(=O)=O)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is AICSKDJYFZKWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO3S/c1-10-6-5-7-13(8-10,9-14)15-11(16)12(2,3)19(4,17)18/h10H,5-9H2,1-4H3,(H,15,16).
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methyl-2-methylsulfonylpropanamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 354.31 g/mol, XLogP of 2.27, 4 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-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 113275660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).