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

C14H22BrNO3S — CID 66171878

IUPAC4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)CC(C)(O)CNS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H22BrNO3S/c1-11(2)8-14(3,17)10-16-20(18,19)13-6-4-12(9-15)5-7-13/h4-7,11,16-17H,8-10H2,1-3H3
InChIKeyYDWLPLAIZTZICX-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.66
Rot. Bonds7

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

4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide (PubChem CID 66171878) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
PubChem CID66171878
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC Name4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)CC(C)(O)CNS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H22BrNO3S/c1-11(2)8-14(3,17)10-16-20(18,19)13-6-4-12(9-15)5-7-13/h4-7,11,16-17H,8-10H2,1-3H3
InChIKeyYDWLPLAIZTZICX-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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-amino-N-(2-hydroxy-2,4-dimethylpentyl)-3-methylbenzenesulfonamide
CID 66179306
3-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66180763
4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 107155426
3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide
CID 106279745
4-(bromomethyl)-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 107858958
3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66179000
2,4-dibromo-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66180968
N-(2-hydroxy-2-methylbutyl)-4-propylbenzenesulfonamide
CID 65112900
2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66181163
4-(bromomethyl)-N-(4-hydroxypentyl)benzenesulfonamide
CID 106137487
2,4-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 66178421
5-amino-2-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66179689

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide (CID 66171878) is 4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide is CC(C)CC(C)(O)CNS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide?
The InChIKey is YDWLPLAIZTZICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-11(2)8-14(3,17)10-16-20(18,19)13-6-4-12(9-15)5-7-13/h4-7,11,16-17H,8-10H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide?
4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide has a molecular weight of 364.31 g/mol, XLogP of 2.66, 7 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-2,4-dimethylpentyl)benzenesulfonamide is sourced from PubChem (CID 66171878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).