N-[[2-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide

C10H20BrNO4S2 — CID 82842391

IUPACN-[[2-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NCC1CCCCC1CBr
InChIInChI=1S/C10H20BrNO4S2/c1-17(13,14)8-18(15,16)12-7-10-5-3-2-4-9(10)6-11/h9-10,12H,2-8H2,1H3
InChIKeyPVTAUUVGMCNRTA-UHFFFAOYSA-N
MW362.31 g/mol
LogP1.11
Rot. Bonds6

About N-[[2-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide

N-[[2-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 82842391) has the molecular formula C10H20BrNO4S2 and a molecular weight of 362.31 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide
PubChem CID82842391
Molecular FormulaC10H20BrNO4S2
Molecular Weight362.31 g/mol
Exact Mass361.00
IUPAC NameN-[[2-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NCC1CCCCC1CBr
InChIInChI=1S/C10H20BrNO4S2/c1-17(13,14)8-18(15,16)12-7-10-5-3-2-4-9(10)6-11/h9-10,12H,2-8H2,1H3
InChIKeyPVTAUUVGMCNRTA-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
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]methyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide (CID 82842391) is N-[[2-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide is CS(=O)(=O)CS(=O)(=O)NCC1CCCCC1CBr.
What is the InChIKey of N-[[2-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is PVTAUUVGMCNRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO4S2/c1-17(13,14)8-18(15,16)12-7-10-5-3-2-4-9(10)6-11/h9-10,12H,2-8H2,1H3.
What are the key properties of N-[[2-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide?
N-[[2-(bromomethyl)cyclohexyl]methyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 362.31 g/mol, XLogP of 1.11, 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]methyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82842391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).