4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide

C23H26ClN3O2S — CID 157135869

About 4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide (PubChem CID 157135869) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide
• PubChem CID: 157135869
• Molecular Formula: C23H26ClN3O2S
• Molecular Weight: 444.00 g/mol
• Exact Mass: 443.14
• IUPAC Name: 4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide
• SMILES: [H]/N=C(C(\C=C)=C\C=N\C)/c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C23H26ClN3O2S/c1-6-16(13-14-26-5)22(25)20-15-18(24)9-12-21(20)27-30(28,29)19-10-7-17(8-11-19)23(2,3)4/h6-15,25,27H,1H2,2-5H3/b16-13+,25-22+,26-14+
• InChIKey: AJPPVKVRGPYWEL-ZBZUUNCJSA-N
• XLogP: 5.62
• TPSA: 82.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.00
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide (CID 157135869) is 4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide is [H]/N=C(C(\C=C)=C\C=N\C)/c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide?

The InChIKey is AJPPVKVRGPYWEL-ZBZUUNCJSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-6-16(13-14-26-5)22(25)20-15-18(24)9-12-21(20)27-30(28,29)19-10-7-17(8-11-19)23(2,3)4/h6-15,25,27H,1H2,2-5H3/b16-13+,25-22+,26-14+.

What are the key properties of 4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide?

4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide has a molecular weight of 444.00 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[4-chloro-2-[(E)-2-ethenyl-4-methyliminobut-2-enimidoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 157135869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).