4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide

C13H19BrFNO3S — CID 104919134

IUPAC4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFNO3S/c1-13(2,3)12(6-7-17)16-20(18,19)11-5-4-9(14)8-10(11)15/h4-5,8,12,16-17H,6-7H2,1-3H3
InChIKeyDZWPTDFRKFTSME-UHFFFAOYSA-N
MW368.27 g/mol
LogP2.66
Rot. Bonds5

About 4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide

4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (PubChem CID 104919134) has the molecular formula C13H19BrFNO3S and a molecular weight of 368.27 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
PubChem CID104919134
Molecular FormulaC13H19BrFNO3S
Molecular Weight368.27 g/mol
Exact Mass367.03
IUPAC Name4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFNO3S/c1-13(2,3)12(6-7-17)16-20(18,19)11-5-4-9(14)8-10(11)15/h4-5,8,12,16-17H,6-7H2,1-3H3
InChIKeyDZWPTDFRKFTSME-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833752
2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833824
3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 75431301
4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 116528836
4-bromo-N-[(2R)-butan-2-yl]-2-fluorobenzenesulfonamide
CID 95246466
3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949915
(2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]pentanoic acid
CID 104934862
4-bromo-2-fluoro-N-hexan-2-ylbenzenesulfonamide
CID 116528564
4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106353477
2-amino-5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106348107
2-[(4-bromo-2-fluorophenyl)sulfonylamino]pentanethioamide
CID 116527541
4-bromo-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 116528229

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (CID 104919134) is 4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is CC(C)(C)C(CCO)NS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The InChIKey is DZWPTDFRKFTSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO3S/c1-13(2,3)12(6-7-17)16-20(18,19)11-5-4-9(14)8-10(11)15/h4-5,8,12,16-17H,6-7H2,1-3H3.
What are the key properties of 4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide has a molecular weight of 368.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 104919134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).