N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide

C10H20BrNO4S2 — CID 82843496

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)CS(C)(=O)=O)C1
InChIInChI=1S/C10H20BrNO4S2/c1-9-4-3-5-10(6-9,7-11)12-18(15,16)8-17(2,13)14/h9,12H,3-8H2,1-2H3
InChIKeyHSXNRGWIJBMIMY-UHFFFAOYSA-N
MW362.31 g/mol
LogP1.25
Rot. Bonds5

About N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 82843496) has the molecular formula C10H20BrNO4S2 and a molecular weight of 362.31 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide
PubChem CID82843496
Molecular FormulaC10H20BrNO4S2
Molecular Weight362.31 g/mol
Exact Mass361.00
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)CS(C)(=O)=O)C1
InChIInChI=1S/C10H20BrNO4S2/c1-9-4-3-5-10(6-9,7-11)12-18(15,16)8-17(2,13)14/h9,12H,3-8H2,1-2H3
InChIKeyHSXNRGWIJBMIMY-UHFFFAOYSA-N
XLogP1.25
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 51.25
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)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide (CID 82843496) is N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide is CC1CCCC(CBr)(NS(=O)(=O)CS(C)(=O)=O)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is HSXNRGWIJBMIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO4S2/c1-9-4-3-5-10(6-9,7-11)12-18(15,16)8-17(2,13)14/h9,12H,3-8H2,1-2H3.
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 362.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82843496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).