4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide

C22H21FN2O3S — CID 10319478

IUPAC4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)cc2C(=O)c2ccncc2)cc1
InChIInChI=1S/C22H21FN2O3S/c1-22(2,3)16-4-7-18(8-5-16)29(27,28)25-20-9-6-17(23)14-19(20)21(26)15-10-12-24-13-11-15/h4-14,25H,1-3H3
InChIKeyYKRJSZRXUBAFON-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.55
Rot. Bonds5

About 4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide

4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide (PubChem CID 10319478) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide
PubChem CID10319478
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)cc2C(=O)c2ccncc2)cc1
InChIInChI=1S/C22H21FN2O3S/c1-22(2,3)16-4-7-18(8-5-16)29(27,28)25-20-9-6-17(23)14-19(20)21(26)15-10-12-24-13-11-15/h4-14,25H,1-3H3
InChIKeyYKRJSZRXUBAFON-UHFFFAOYSA-N
XLogP4.55
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]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 4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide (CID 10319478) is 4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)cc2C(=O)c2ccncc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is YKRJSZRXUBAFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-22(2,3)16-4-7-18(8-5-16)29(27,28)25-20-9-6-17(23)14-19(20)21(26)15-10-12-24-13-11-15/h4-14,25H,1-3H3.
What are the key properties of 4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 412.49 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-fluoro-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10319478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).