4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide

C28H33NO7S — CID 121314883

About 4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide (PubChem CID 121314883) has the molecular formula C28H33NO7S and a molecular weight of 527.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide
• PubChem CID: 121314883
• Molecular Formula: C28H33NO7S
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.20
• IUPAC Name: 4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide
• SMILES: COc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
• InChI: InChI=1S/C28H33NO7S/c1-28(2,3)20-10-12-21(13-11-20)37(31,32)29-22-17-24(33-4)23(30)16-19(22)9-8-18-14-25(34-5)27(36-7)26(15-18)35-6/h8-17,29-30H,1-7H3/b9-8-
• InChIKey: SZWOTJJWMDYHPT-HJWRWDBZSA-N
• XLogP: 5.70
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide (CID 121314883) is 4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O.

What is the InChIKey of 4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide?

The InChIKey is SZWOTJJWMDYHPT-HJWRWDBZSA-N. The full InChI is InChI=1S/C28H33NO7S/c1-28(2,3)20-10-12-21(13-11-20)37(31,32)29-22-17-24(33-4)23(30)16-19(22)9-8-18-14-25(34-5)27(36-7)26(15-18)35-6/h8-17,29-30H,1-7H3/b9-8-.

What are the key properties of 4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide?

4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide has a molecular weight of 527.64 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 121314883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).