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

C14H26BrNO2S — CID 113271060

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]cyclohexanesulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C14H26BrNO2S/c1-12-6-5-9-14(10-12,11-15)16-19(17,18)13-7-3-2-4-8-13/h12-13,16H,2-11H2,1H3
InChIKeyISASUDQOHQVDJI-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.58
Rot. Bonds4

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

N-[1-(bromomethyl)-3-methylcyclohexyl]cyclohexanesulfonamide (PubChem CID 113271060) has the molecular formula C14H26BrNO2S and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]cyclohexanesulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]cyclohexanesulfonamide
PubChem CID113271060
Molecular FormulaC14H26BrNO2S
Molecular Weight352.34 g/mol
Exact Mass351.09
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]cyclohexanesulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C14H26BrNO2S/c1-12-6-5-9-14(10-12,11-15)16-19(17,18)13-7-3-2-4-8-13/h12-13,16H,2-11H2,1H3
InChIKeyISASUDQOHQVDJI-UHFFFAOYSA-N
XLogP3.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(bromomethyl)-3-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058115
3-(bromomethyl)-N-tert-butylcyclohexane-1-sulfonamide
CID 145777941
1-cyclohexyl-N-(1,3-dibromo-2-methylpropan-2-yl)methanesulfonamide
CID 81967058
N-[1-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide
CID 103521778
N-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide
CID 103521780
N-(1-bromo-3-methylpentan-3-yl)-1-cyclohexylmethanesulfonamide
CID 106169825
N-[1-bromo-2-(bromomethyl)butan-2-yl]-1-cyclohexylmethanesulfonamide
CID 107868289
N-[1-(bromomethyl)cyclohexyl]-1-cyclohexylmethanesulfonamide
CID 113271016
N-[1-(bromomethyl)cyclohexyl]cyclohexanesulfonamide
CID 113271021
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,2-dimethylpropane-1-sulfonamide
CID 113271061
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-ethoxyethanesulfonamide
CID 113271069
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylethanesulfonamide
CID 113271073

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]cyclohexanesulfonamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]cyclohexanesulfonamide (CID 113271060) is N-[1-(bromomethyl)-3-methylcyclohexyl]cyclohexanesulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]cyclohexanesulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]cyclohexanesulfonamide is CC1CCCC(CBr)(NS(=O)(=O)C2CCCCC2)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]cyclohexanesulfonamide?
The InChIKey is ISASUDQOHQVDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrNO2S/c1-12-6-5-9-14(10-12,11-15)16-19(17,18)13-7-3-2-4-8-13/h12-13,16H,2-11H2,1H3.
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]cyclohexanesulfonamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]cyclohexanesulfonamide has a molecular weight of 352.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]cyclohexanesulfonamide is sourced from PubChem (CID 113271060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).