4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide

C14H23BrN2O2S — CID 65482009

IUPAC4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide
SMILESCC(C)C(CNS(=O)(=O)c1ccc(CBr)cc1)N(C)C
InChIInChI=1S/C14H23BrN2O2S/c1-11(2)14(17(3)4)10-16-20(18,19)13-7-5-12(9-15)6-8-13/h5-8,11,14,16H,9-10H2,1-4H3
InChIKeyDBDXVBYTXKLPBM-UHFFFAOYSA-N
MW363.32 g/mol
LogP2.45
Rot. Bonds7

About 4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide

4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide (PubChem CID 65482009) has the molecular formula C14H23BrN2O2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide
PubChem CID65482009
Molecular FormulaC14H23BrN2O2S
Molecular Weight363.32 g/mol
Exact Mass362.07
IUPAC Name4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide
SMILESCC(C)C(CNS(=O)(=O)c1ccc(CBr)cc1)N(C)C
InChIInChI=1S/C14H23BrN2O2S/c1-11(2)14(17(3)4)10-16-20(18,19)13-7-5-12(9-15)6-8-13/h5-8,11,14,16H,9-10H2,1-4H3
InChIKeyDBDXVBYTXKLPBM-UHFFFAOYSA-N
XLogP2.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 52.45
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-(bromomethyl)-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 107858958
4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 107155426
4-(bromomethyl)-N-prop-2-ynylbenzenesulfonamide
CID 65480400
4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 65480832
4-(bromomethyl)-N-(4-hydroxypentyl)benzenesulfonamide
CID 106137487
4-(bromomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82725108
4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106900636
4-(bromomethyl)-N-(2-fluoroethyl)benzenesulfonamide
CID 88616743
4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66171878
4-(bromomethyl)-N-[2-[cyclopentyl(methyl)amino]ethyl]benzenesulfonamide
CID 65480044
4-(3-aminopropyl)-N-[2-(dimethylamino)propyl]benzenesulfonamide
CID 106017203
4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 107414936

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide (CID 65482009) is 4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide is CC(C)C(CNS(=O)(=O)c1ccc(CBr)cc1)N(C)C.
What is the InChIKey of 4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide?
The InChIKey is DBDXVBYTXKLPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S/c1-11(2)14(17(3)4)10-16-20(18,19)13-7-5-12(9-15)6-8-13/h5-8,11,14,16H,9-10H2,1-4H3.
What are the key properties of 4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide?
4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide has a molecular weight of 363.32 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide is sourced from PubChem (CID 65482009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).