N-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide

C10H20BrNO4S2 — CID 106367724

IUPACN-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)NC1CCCCC1CBr
InChIInChI=1S/C10H20BrNO4S2/c1-17(13,14)6-7-18(15,16)12-10-5-3-2-4-9(10)8-11/h9-10,12H,2-8H2,1H3
InChIKeyFTJMDDTYGJRJSO-UHFFFAOYSA-N
MW362.31 g/mol
LogP0.90
Rot. Bonds6

About N-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide

N-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide (PubChem CID 106367724) has the molecular formula C10H20BrNO4S2 and a molecular weight of 362.31 g/mol. Its IUPAC name is N-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide
PubChem CID106367724
Molecular FormulaC10H20BrNO4S2
Molecular Weight362.31 g/mol
Exact Mass361.00
IUPAC NameN-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)NC1CCCCC1CBr
InChIInChI=1S/C10H20BrNO4S2/c1-17(13,14)6-7-18(15,16)12-10-5-3-2-4-9(10)8-11/h9-10,12H,2-8H2,1H3
InChIKeyFTJMDDTYGJRJSO-UHFFFAOYSA-N
XLogP0.90
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 50.90
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-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide (CID 106367724) is N-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide is CS(=O)(=O)CCS(=O)(=O)NC1CCCCC1CBr.
What is the InChIKey of N-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide?
The InChIKey is FTJMDDTYGJRJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO4S2/c1-17(13,14)6-7-18(15,16)12-10-5-3-2-4-9(10)8-11/h9-10,12H,2-8H2,1H3.
What are the key properties of N-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide?
N-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide has a molecular weight of 362.31 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)cyclohexyl]-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 106367724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).