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

C13H18F3NO3S — CID 103833824

IUPAC2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H18F3NO3S/c1-13(2,3)10(6-7-18)17-21(19,20)9-5-4-8(14)11(15)12(9)16/h4-5,10,17-18H,6-7H2,1-3H3
InChIKeyPTKZGZOOGGRILM-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.18
Rot. Bonds5

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

2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (PubChem CID 103833824) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
PubChem CID103833824
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H18F3NO3S/c1-13(2,3)10(6-7-18)17-21(19,20)9-5-4-8(14)11(15)12(9)16/h4-5,10,17-18H,6-7H2,1-3H3
InChIKeyPTKZGZOOGGRILM-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 75431301
4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 104919134
2,3,4-trifluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 43502170
3-amino-5-chloro-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106348102
2-amino-5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106348107
4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106353477
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-pyrrole-3-sulfonamide
CID 106353453
5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833845
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide
CID 103833861
2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833752
2,3,4-trifluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502000
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-4-oxo-1H-pyridine-3-sulfonamide
CID 106352667

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (CID 103833824) is 2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is CC(C)(C)C(CCO)NS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The InChIKey is PTKZGZOOGGRILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-13(2,3)10(6-7-18)17-21(19,20)9-5-4-8(14)11(15)12(9)16/h4-5,10,17-18H,6-7H2,1-3H3.
What are the key properties of 2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide has a molecular weight of 325.35 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 103833824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).