3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide

C14H19Br2NO2S — CID 114295394

IUPAC3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCCCC1CBr)c1cccc(Br)c1
InChIInChI=1S/C14H19Br2NO2S/c15-9-11-4-1-2-5-12(11)10-17-20(18,19)14-7-3-6-13(16)8-14/h3,6-8,11-12,17H,1-2,4-5,9-10H2
InChIKeySJQHSJDEPUPFAZ-UHFFFAOYSA-N
MW425.19 g/mol
LogP3.93
Rot. Bonds5

About 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide

3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide (PubChem CID 114295394) has the molecular formula C14H19Br2NO2S and a molecular weight of 425.19 g/mol. Its IUPAC name is 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide
PubChem CID114295394
Molecular FormulaC14H19Br2NO2S
Molecular Weight425.19 g/mol
Exact Mass422.95
IUPAC Name3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCCCC1CBr)c1cccc(Br)c1
InChIInChI=1S/C14H19Br2NO2S/c15-9-11-4-1-2-5-12(11)10-17-20(18,19)14-7-3-6-13(16)8-14/h3,6-8,11-12,17H,1-2,4-5,9-10H2
InChIKeySJQHSJDEPUPFAZ-UHFFFAOYSA-N
XLogP3.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.19
LogP ≤ 53.93
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

3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406414
N-[[2-(bromomethyl)cyclohexyl]methyl]-3,5-dichlorobenzenesulfonamide
CID 114295411
3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 62540771
3-bromo-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 31481223
3-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide
CID 63422973
3-bromo-N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide
CID 114179808
3-bromo-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968615
N-[[2-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide
CID 114295389
N-[[2-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-sulfonamide
CID 114295398
3-bromo-N-(2-chloro-2-cyclopropylethyl)benzenesulfonamide
CID 65032120
N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 114295478
N-[[2-(bromomethyl)cyclohexyl]methyl]-2-(3-bromophenyl)acetamide
CID 114317384

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide (CID 114295394) is 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide is O=S(=O)(NCC1CCCCC1CBr)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is SJQHSJDEPUPFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO2S/c15-9-11-4-1-2-5-12(11)10-17-20(18,19)14-7-3-6-13(16)8-14/h3,6-8,11-12,17H,1-2,4-5,9-10H2.
What are the key properties of 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide?
3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide has a molecular weight of 425.19 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 114295394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).