4-tert-butyl-N-[4-chloro-2-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide

C23H23ClN2O3S — CID 10433490

IUPAC4-tert-butyl-N-[4-chloro-2-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide
SMILESCc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C23H23ClN2O3S/c1-15-6-5-7-21(25-15)22(27)19-14-17(24)10-13-20(19)26-30(28,29)18-11-8-16(9-12-18)23(2,3)4/h5-14,26H,1-4H3
InChIKeyQFFJZCKRJQACRC-UHFFFAOYSA-N
MW442.97 g/mol
LogP5.37
Rot. Bonds5

About 4-tert-butyl-N-[4-chloro-2-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide (PubChem CID 10433490) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide
PubChem CID10433490
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name4-tert-butyl-N-[4-chloro-2-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide
SMILESCc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C23H23ClN2O3S/c1-15-6-5-7-21(25-15)22(27)19-14-17(24)10-13-20(19)26-30(28,29)18-11-8-16(9-12-18)23(2,3)4/h5-14,26H,1-4H3
InChIKeyQFFJZCKRJQACRC-UHFFFAOYSA-N
XLogP5.37
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide (CID 10433490) is 4-tert-butyl-N-[4-chloro-2-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide is Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is QFFJZCKRJQACRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-15-6-5-7-21(25-15)22(27)19-14-17(24)10-13-20(19)26-30(28,29)18-11-8-16(9-12-18)23(2,3)4/h5-14,26H,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 442.97 g/mol, XLogP of 5.37, 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-(6-methylpyridine-2-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10433490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).