4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide

C23H20ClN3O3S — CID 10321706

IUPAC4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(C#N)c2)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-23(2,3)16-4-7-19(8-5-16)31(29,30)27-21-9-6-17(24)13-20(21)22(28)15-10-11-26-18(12-15)14-25/h4-13,27H,1-3H3
InChIKeyVZIYZFBXDMSXNC-UHFFFAOYSA-N
MW453.95 g/mol
LogP4.94
Rot. Bonds5

About 4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide (PubChem CID 10321706) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide
PubChem CID10321706
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(C#N)c2)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-23(2,3)16-4-7-19(8-5-16)31(29,30)27-21-9-6-17(24)13-20(21)22(28)15-10-11-26-18(12-15)14-25/h4-13,27H,1-3H3
InChIKeyVZIYZFBXDMSXNC-UHFFFAOYSA-N
XLogP4.94
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-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-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide (CID 10321706) is 4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(C#N)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is VZIYZFBXDMSXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-23(2,3)16-4-7-19(8-5-16)31(29,30)27-21-9-6-17(24)13-20(21)22(28)15-10-11-26-18(12-15)14-25/h4-13,27H,1-3H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 453.95 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10321706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).