N-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide

C14H28BrNO2S — CID 103521780

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)CCC(C)(C)C)C1
InChIInChI=1S/C14H28BrNO2S/c1-12-6-5-7-14(10-12,11-15)16-19(17,18)9-8-13(2,3)4/h12,16H,5-11H2,1-4H3
InChIKeyNJAQNUIPDMOGRF-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.69
Rot. Bonds5

About N-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide (PubChem CID 103521780) has the molecular formula C14H28BrNO2S and a molecular weight of 354.35 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide
PubChem CID103521780
Molecular FormulaC14H28BrNO2S
Molecular Weight354.35 g/mol
Exact Mass353.10
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCC1CCCC(CBr)(NS(=O)(=O)CCC(C)(C)C)C1
InChIInChI=1S/C14H28BrNO2S/c1-12-6-5-7-14(10-12,11-15)16-19(17,18)9-8-13(2,3)4/h12,16H,5-11H2,1-4H3
InChIKeyNJAQNUIPDMOGRF-UHFFFAOYSA-N
XLogP3.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.69
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)cyclohexyl]methyl]-2-methylpropane-1-sulfonamide
CID 103969956
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)-3-methylcyclohexyl]cyclohexanesulfonamide
CID 113271060
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]-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide (CID 103521780) is N-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide is CC1CCCC(CBr)(NS(=O)(=O)CCC(C)(C)C)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is NJAQNUIPDMOGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BrNO2S/c1-12-6-5-7-14(10-12,11-15)16-19(17,18)9-8-13(2,3)4/h12,16H,5-11H2,1-4H3.
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 354.35 g/mol, XLogP of 3.69, 5 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]-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 103521780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).