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

C12H22BrNO3S — CID 104522425

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylpropanamide
SMILESCC1CCCC(CBr)(NC(=O)C(C)S(C)(=O)=O)C1
InChIInChI=1S/C12H22BrNO3S/c1-9-5-4-6-12(7-9,8-13)14-11(15)10(2)18(3,16)17/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyKUMLXXAATDOLMF-UHFFFAOYSA-N
MW340.28 g/mol
LogP1.88
Rot. Bonds4

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

N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylpropanamide (PubChem CID 104522425) has the molecular formula C12H22BrNO3S and a molecular weight of 340.28 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylpropanamide
PubChem CID104522425
Molecular FormulaC12H22BrNO3S
Molecular Weight340.28 g/mol
Exact Mass339.05
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylpropanamide
SMILESCC1CCCC(CBr)(NC(=O)C(C)S(C)(=O)=O)C1
InChIInChI=1S/C12H22BrNO3S/c1-9-5-4-6-12(7-9,8-13)14-11(15)10(2)18(3,16)17/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyKUMLXXAATDOLMF-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide
CID 104522407
N-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylpropanamide
CID 104522421
N-[1-(bromomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide
CID 104522426
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-methylsulfonylpropanamide
CID 104522427
N-[1-(bromomethyl)cyclohexyl]-2-methyl-2-methylsulfonylpropanamide
CID 113275503
N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide
CID 113275545
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methyl-2-methylsulfonylpropanamide
CID 113275660
N-[1-(bromomethyl)-4-methylcyclohexyl]-1,1-dioxothiolane-3-carboxamide
CID 113275748
N-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylacetamide
CID 114311353
N-[1-(bromomethyl)cyclopentyl]-2-methyl-2-methylsulfonylpropanamide
CID 114311384
N-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylacetamide
CID 114314051
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylacetamide
CID 114314659

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylpropanamide (CID 104522425) is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylpropanamide is CC1CCCC(CBr)(NC(=O)C(C)S(C)(=O)=O)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylpropanamide?
The InChIKey is KUMLXXAATDOLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO3S/c1-9-5-4-6-12(7-9,8-13)14-11(15)10(2)18(3,16)17/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylpropanamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylpropanamide has a molecular weight of 340.28 g/mol, XLogP of 1.88, 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-methylsulfonylpropanamide is sourced from PubChem (CID 104522425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).