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

C29H35NO7S — CID 121315042

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

3-tert-butyl-N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide (PubChem CID 121315042) has the molecular formula C29H35NO7S and a molecular weight of 541.67 g/mol. Its IUPAC name is 3-tert-butyl-N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide
• PubChem CID: 121315042
• Molecular Formula: C29H35NO7S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.21
• IUPAC Name: 3-tert-butyl-N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide
• SMILES: COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc(NS(=O)(=O)c2cccc(C(C)(C)C)c2)c1OC
• InChI: InChI=1S/C29H35NO7S/c1-29(2,3)21-10-9-11-22(18-21)38(31,32)30-23-14-19(15-24(33-4)27(23)36-7)12-13-20-16-25(34-5)28(37-8)26(17-20)35-6/h9-18,30H,1-8H3/b13-12-
• InChIKey: XRRTWCHKLUYCSL-SEYXRHQNSA-N
• XLogP: 6.00
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide (CID 121315042) is 3-tert-butyl-N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 3-tert-butyl-N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide is COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc(NS(=O)(=O)c2cccc(C(C)(C)C)c2)c1OC.

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

The InChIKey is XRRTWCHKLUYCSL-SEYXRHQNSA-N. The full InChI is InChI=1S/C29H35NO7S/c1-29(2,3)21-10-9-11-22(18-21)38(31,32)30-23-14-19(15-24(33-4)27(23)36-7)12-13-20-16-25(34-5)28(37-8)26(17-20)35-6/h9-18,30H,1-8H3/b13-12-.

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

3-tert-butyl-N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide has a molecular weight of 541.67 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 121315042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).