4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide

C14H22BrNO3S — CID 107155426

IUPAC4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)(C)CC(O)CNS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H22BrNO3S/c1-14(2,3)8-12(17)10-16-20(18,19)13-6-4-11(9-15)5-7-13/h4-7,12,16-17H,8-10H2,1-3H3
InChIKeyDTGZPTAQTSAWSC-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.66
Rot. Bonds6

About 4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide

4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide (PubChem CID 107155426) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
PubChem CID107155426
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC Name4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)(C)CC(O)CNS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H22BrNO3S/c1-14(2,3)8-12(17)10-16-20(18,19)13-6-4-11(9-15)5-7-13/h4-7,12,16-17H,8-10H2,1-3H3
InChIKeyDTGZPTAQTSAWSC-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
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
3-bromo-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835454
N-(2-hydroxy-4,4-dimethylpentyl)-3,5-dimethylbenzenesulfonamide
CID 107155364
3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835521
4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66171878
3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835429
3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide
CID 103835507
4-(bromomethyl)-N-(4-hydroxypentyl)benzenesulfonamide
CID 106137487
4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide
CID 65482009
4-(bromomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82725108
3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide
CID 106279745
N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide
CID 107158082

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide (CID 107155426) is 4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide is CC(C)(C)CC(O)CNS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The InChIKey is DTGZPTAQTSAWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-14(2,3)8-12(17)10-16-20(18,19)13-6-4-11(9-15)5-7-13/h4-7,12,16-17H,8-10H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide has a molecular weight of 364.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide is sourced from PubChem (CID 107155426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).