N-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide

C9H18BrNO4S2 — CID 82843392

IUPACN-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NC1(CBr)CCCCC1
InChIInChI=1S/C9H18BrNO4S2/c1-16(12,13)8-17(14,15)11-9(7-10)5-3-2-4-6-9/h11H,2-8H2,1H3
InChIKeyMHEWCSWMBFJYEA-UHFFFAOYSA-N
MW348.28 g/mol
LogP1.01
Rot. Bonds5

About N-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide

N-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 82843392) has the molecular formula C9H18BrNO4S2 and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide
PubChem CID82843392
Molecular FormulaC9H18BrNO4S2
Molecular Weight348.28 g/mol
Exact Mass346.99
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NC1(CBr)CCCCC1
InChIInChI=1S/C9H18BrNO4S2/c1-16(12,13)8-17(14,15)11-9(7-10)5-3-2-4-6-9/h11H,2-8H2,1H3
InChIKeyMHEWCSWMBFJYEA-UHFFFAOYSA-N
XLogP1.01
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide (CID 82843392) is N-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide is CS(=O)(=O)CS(=O)(=O)NC1(CBr)CCCCC1.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is MHEWCSWMBFJYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO4S2/c1-16(12,13)8-17(14,15)11-9(7-10)5-3-2-4-6-9/h11H,2-8H2,1H3.
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide?
N-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 348.28 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82843392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).