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

C27H31NO10S — CID 121315017

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

N-[2-hydroxy-3-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3,4,5-trimethoxybenzenesulfonamide (PubChem CID 121315017) has the molecular formula C27H31NO10S and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[2-hydroxy-3-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3,4,5-trimethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-3-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3,4,5-trimethoxybenzenesulfonamide
• PubChem CID: 121315017
• Molecular Formula: C27H31NO10S
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.17
• IUPAC Name: N-[2-hydroxy-3-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3,4,5-trimethoxybenzenesulfonamide
• SMILES: COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc(NS(=O)(=O)c2cc(OC)c(OC)c(OC)c2)c1O
• InChI: InChI=1S/C27H31NO10S/c1-32-20-11-16(8-9-17-12-21(33-2)26(37-6)22(13-17)34-3)10-19(25(20)29)28-39(30,31)18-14-23(35-4)27(38-7)24(15-18)36-5/h8-15,28-29H,1-7H3/b9-8-
• InChIKey: GCDCZNZHPGYVLF-HJWRWDBZSA-N
• XLogP: 4.42
• TPSA: 131.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-hydroxy-3-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3,4,5-trimethoxybenzenesulfonamide (CID 121315017) is N-[2-hydroxy-3-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3,4,5-trimethoxybenzenesulfonamide.

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

The canonical SMILES for N-[2-hydroxy-3-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3,4,5-trimethoxybenzenesulfonamide is COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc(NS(=O)(=O)c2cc(OC)c(OC)c(OC)c2)c1O.

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

The InChIKey is GCDCZNZHPGYVLF-HJWRWDBZSA-N. The full InChI is InChI=1S/C27H31NO10S/c1-32-20-11-16(8-9-17-12-21(33-2)26(37-6)22(13-17)34-3)10-19(25(20)29)28-39(30,31)18-14-23(35-4)27(38-7)24(15-18)36-5/h8-15,28-29H,1-7H3/b9-8-.

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

N-[2-hydroxy-3-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3,4,5-trimethoxybenzenesulfonamide has a molecular weight of 561.61 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-3-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3,4,5-trimethoxybenzenesulfonamide is sourced from PubChem (CID 121315017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).