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

C11H20BrNO3S — CID 114314659

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylacetamide
SMILESCC1CCCC(CBr)(NC(=O)CS(C)(=O)=O)C1
InChIInChI=1S/C11H20BrNO3S/c1-9-4-3-5-11(6-9,8-12)13-10(14)7-17(2,15)16/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyDBMKGAWNKSVYHP-UHFFFAOYSA-N
MW326.26 g/mol
LogP1.49
Rot. Bonds4

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

N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylacetamide (PubChem CID 114314659) has the molecular formula C11H20BrNO3S and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylacetamide
PubChem CID114314659
Molecular FormulaC11H20BrNO3S
Molecular Weight326.26 g/mol
Exact Mass325.03
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylacetamide
SMILESCC1CCCC(CBr)(NC(=O)CS(C)(=O)=O)C1
InChIInChI=1S/C11H20BrNO3S/c1-9-4-3-5-11(6-9,8-12)13-10(14)7-17(2,15)16/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyDBMKGAWNKSVYHP-UHFFFAOYSA-N
XLogP1.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 51.49
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-methylsulfonylacetamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylacetamide (CID 114314659) is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylacetamide is CC1CCCC(CBr)(NC(=O)CS(C)(=O)=O)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylacetamide?
The InChIKey is DBMKGAWNKSVYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3S/c1-9-4-3-5-11(6-9,8-12)13-10(14)7-17(2,15)16/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylacetamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylacetamide has a molecular weight of 326.26 g/mol, XLogP of 1.49, 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-methylsulfonylacetamide is sourced from PubChem (CID 114314659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).