N-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide

C13H11F2NO3S — CID 53382854

IUPACN-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2O)cc1
InChIInChI=1S/C13H11F2NO3S/c1-8-2-4-9(5-3-8)20(18,19)16-11-7-6-10(14)12(15)13(11)17/h2-7,16-17H,1H3
InChIKeyCEQRUFDOGAMSLA-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.78
Rot. Bonds3

About N-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide

N-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 53382854) has the molecular formula C13H11F2NO3S and a molecular weight of 299.30 g/mol. Its IUPAC name is N-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide
PubChem CID53382854
Molecular FormulaC13H11F2NO3S
Molecular Weight299.30 g/mol
Exact Mass299.04
IUPAC NameN-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2O)cc1
InChIInChI=1S/C13H11F2NO3S/c1-8-2-4-9(5-3-8)20(18,19)16-11-7-6-10(14)12(15)13(11)17/h2-7,16-17H,1H3
InChIKeyCEQRUFDOGAMSLA-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide (CID 53382854) is N-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2O)cc1.
What is the InChIKey of N-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is CEQRUFDOGAMSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3S/c1-8-2-4-9(5-3-8)20(18,19)16-11-7-6-10(14)12(15)13(11)17/h2-7,16-17H,1H3.
What are the key properties of N-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide?
N-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 299.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluoro-2-hydroxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 53382854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).