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

C13H18Cl2FNO3S — CID 103270076

IUPAC2,4-dichloro-3-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H18Cl2FNO3S/c1-13(2,3)10(6-7-18)17-21(19,20)9-5-4-8(14)12(16)11(9)15/h4-5,10,17-18H,6-7H2,1-3H3
InChIKeyVNVAWSUITFHLHA-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.21
Rot. Bonds5

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

2,4-dichloro-3-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (PubChem CID 103270076) has the molecular formula C13H18Cl2FNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 2,4-dichloro-3-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-3-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
PubChem CID103270076
Molecular FormulaC13H18Cl2FNO3S
Molecular Weight358.26 g/mol
Exact Mass357.04
IUPAC Name2,4-dichloro-3-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H18Cl2FNO3S/c1-13(2,3)10(6-7-18)17-21(19,20)9-5-4-8(14)12(16)11(9)15/h4-5,10,17-18H,6-7H2,1-3H3
InChIKeyVNVAWSUITFHLHA-UHFFFAOYSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-3-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 2,4-dichloro-3-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (CID 103270076) is 2,4-dichloro-3-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-3-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-3-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is CC(C)(C)C(CCO)NS(=O)(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of 2,4-dichloro-3-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The InChIKey is VNVAWSUITFHLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FNO3S/c1-13(2,3)10(6-7-18)17-21(19,20)9-5-4-8(14)12(16)11(9)15/h4-5,10,17-18H,6-7H2,1-3H3.
What are the key properties of 2,4-dichloro-3-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
2,4-dichloro-3-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide has a molecular weight of 358.26 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 103270076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).