4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide

C14H22BrNO3S — CID 106353477

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

About 4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide

4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (PubChem CID 106353477) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
PubChem CID106353477
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC Name4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H22BrNO3S/c1-14(2,3)13(8-9-17)16-20(18,19)12-6-4-11(10-15)5-7-12/h4-7,13,16-17H,8-10H2,1-3H3
InChIKeyLVXIRDDKQARVBI-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

3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 75431301
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-pyrrole-3-sulfonamide
CID 106353453
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide
CID 103833861
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 103833742
4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 104919134
2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833824
3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833830
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 114178076
N-(1-amino-4,4-dimethylpentan-3-yl)-4-propylbenzenesulfonamide
CID 106357501
2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833752
4-chloro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 21078717

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (CID 106353477) is 4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is CC(C)(C)C(CCO)NS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The InChIKey is LVXIRDDKQARVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-14(2,3)13(8-9-17)16-20(18,19)12-6-4-11(10-15)5-7-12/h4-7,13,16-17H,8-10H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)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-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106353477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).