N-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylacetamide

C10H18BrNO3S — CID 114314051

IUPACN-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)NC1(CBr)CCCCC1
InChIInChI=1S/C10H18BrNO3S/c1-16(14,15)7-9(13)12-10(8-11)5-3-2-4-6-10/h2-8H2,1H3,(H,12,13)
InChIKeyZZYJCRQCUOBMEL-UHFFFAOYSA-N
MW312.23 g/mol
LogP1.25
Rot. Bonds4

About N-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylacetamide

N-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylacetamide (PubChem CID 114314051) has the molecular formula C10H18BrNO3S and a molecular weight of 312.23 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylacetamide
PubChem CID114314051
Molecular FormulaC10H18BrNO3S
Molecular Weight312.23 g/mol
Exact Mass311.02
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)NC1(CBr)CCCCC1
InChIInChI=1S/C10H18BrNO3S/c1-16(14,15)7-9(13)12-10(8-11)5-3-2-4-6-10/h2-8H2,1H3,(H,12,13)
InChIKeyZZYJCRQCUOBMEL-UHFFFAOYSA-N
XLogP1.25
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 51.25
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)cyclohexyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylacetamide (CID 114314051) is N-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)NC1(CBr)CCCCC1.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylacetamide?
The InChIKey is ZZYJCRQCUOBMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3S/c1-16(14,15)7-9(13)12-10(8-11)5-3-2-4-6-10/h2-8H2,1H3,(H,12,13).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylacetamide?
N-[1-(bromomethyl)cyclohexyl]-2-methylsulfonylacetamide has a molecular weight of 312.23 g/mol, XLogP of 1.25, 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-methylsulfonylacetamide is sourced from PubChem (CID 114314051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).