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

C22H21ClN2O3S — CID 10094123

IUPAC4-tert-butyl-N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccn2)cc1
InChIInChI=1S/C22H21ClN2O3S/c1-22(2,3)15-7-10-17(11-8-15)29(27,28)25-19-12-9-16(23)14-18(19)21(26)20-6-4-5-13-24-20/h4-14,25H,1-3H3
InChIKeyVKCCMLORNVJVLH-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.06
Rot. Bonds5

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

4-tert-butyl-N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]benzenesulfonamide (PubChem CID 10094123) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]benzenesulfonamide
PubChem CID10094123
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC Name4-tert-butyl-N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccn2)cc1
InChIInChI=1S/C22H21ClN2O3S/c1-22(2,3)15-7-10-17(11-8-15)29(27,28)25-19-12-9-16(23)14-18(19)21(26)20-6-4-5-13-24-20/h4-14,25H,1-3H3
InChIKeyVKCCMLORNVJVLH-UHFFFAOYSA-N
XLogP5.06
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.06
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-chloro-2-(pyridine-2-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-(pyridine-2-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]benzenesulfonamide (CID 10094123) is 4-tert-butyl-N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccn2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is VKCCMLORNVJVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-22(2,3)15-7-10-17(11-8-15)29(27,28)25-19-12-9-16(23)14-18(19)21(26)20-6-4-5-13-24-20/h4-14,25H,1-3H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 428.94 g/mol, XLogP of 5.06, 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-chloro-2-(pyridine-2-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10094123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).