4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide

C13H18BrNO3S — CID 65481629

IUPAC4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCOCC1)c1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO3S/c14-9-11-1-3-13(4-2-11)19(16,17)15-10-12-5-7-18-8-6-12/h1-4,12,15H,5-10H2
InChIKeyDMCRYCHOZMIATM-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.29
Rot. Bonds5

About 4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide

4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 65481629) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID65481629
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCOCC1)c1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO3S/c14-9-11-1-3-13(4-2-11)19(16,17)15-10-12-5-7-18-8-6-12/h1-4,12,15H,5-10H2
InChIKeyDMCRYCHOZMIATM-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(oxan-4-ylmethylsulfamoyl)benzenesulfonyl fluoride
CID 114958320
4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 107414936
N-(oxan-4-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110736429
N-(oxan-4-ylmethyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 55226077
4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 65481628
2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid
CID 60920003
4-amino-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61114420
4-[4-(bromomethyl)phenyl]sulfonyloxane
CID 69403919
4-fluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121109566
N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47203502
3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63725059
4-methoxy-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110736435

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 65481629) is 4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1CCOCC1)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is DMCRYCHOZMIATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c14-9-11-1-3-13(4-2-11)19(16,17)15-10-12-5-7-18-8-6-12/h1-4,12,15H,5-10H2.
What are the key properties of 4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide?
4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 65481629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).