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

C12H22BrNO3S — CID 113275503

IUPACN-[1-(bromomethyl)cyclohexyl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)(C(=O)NC1(CBr)CCCCC1)S(C)(=O)=O
InChIInChI=1S/C12H22BrNO3S/c1-11(2,18(3,16)17)10(15)14-12(9-13)7-5-4-6-8-12/h4-9H2,1-3H3,(H,14,15)
InChIKeyMGNAXNNTVXMHOJ-UHFFFAOYSA-N
MW340.28 g/mol
LogP2.02
Rot. Bonds4

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

N-[1-(bromomethyl)cyclohexyl]-2-methyl-2-methylsulfonylpropanamide (PubChem CID 113275503) has the molecular formula C12H22BrNO3S and a molecular weight of 340.28 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-2-methyl-2-methylsulfonylpropanamide
PubChem CID113275503
Molecular FormulaC12H22BrNO3S
Molecular Weight340.28 g/mol
Exact Mass339.05
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)(C(=O)NC1(CBr)CCCCC1)S(C)(=O)=O
InChIInChI=1S/C12H22BrNO3S/c1-11(2,18(3,16)17)10(15)14-12(9-13)7-5-4-6-8-12/h4-9H2,1-3H3,(H,14,15)
InChIKeyMGNAXNNTVXMHOJ-UHFFFAOYSA-N
XLogP2.02
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(bromomethyl)cyclohexyl]-2-methyl-2-methylsulfonylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)cyclohexyl]-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-2-methyl-2-methylsulfonylpropanamide (CID 113275503) is N-[1-(bromomethyl)cyclohexyl]-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-2-methyl-2-methylsulfonylpropanamide is CC(C)(C(=O)NC1(CBr)CCCCC1)S(C)(=O)=O.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is MGNAXNNTVXMHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO3S/c1-11(2,18(3,16)17)10(15)14-12(9-13)7-5-4-6-8-12/h4-9H2,1-3H3,(H,14,15).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-2-methyl-2-methylsulfonylpropanamide?
N-[1-(bromomethyl)cyclohexyl]-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 340.28 g/mol, XLogP of 2.02, 4 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-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 113275503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).