2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide

C13H18F3NO3S — CID 66181163

IUPAC2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)CC(C)(O)CNS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H18F3NO3S/c1-8(2)6-13(3,18)7-17-21(19,20)10-5-4-9(14)11(15)12(10)16/h4-5,8,17-18H,6-7H2,1-3H3
InChIKeySAQPHFGKLDWMMQ-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.18
Rot. Bonds6

About 2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide

2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide (PubChem CID 66181163) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
PubChem CID66181163
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)CC(C)(O)CNS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H18F3NO3S/c1-8(2)6-13(3,18)7-17-21(19,20)10-5-4-9(14)11(15)12(10)16/h4-5,8,17-18H,6-7H2,1-3H3
InChIKeySAQPHFGKLDWMMQ-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide (CID 66181163) is 2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide is CC(C)CC(C)(O)CNS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide?
The InChIKey is SAQPHFGKLDWMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-8(2)6-13(3,18)7-17-21(19,20)10-5-4-9(14)11(15)12(10)16/h4-5,8,17-18H,6-7H2,1-3H3.
What are the key properties of 2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide?
2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide has a molecular weight of 325.35 g/mol, XLogP of 2.18, 6 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-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide is sourced from PubChem (CID 66181163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).