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

C26H28N2O10S — CID 121315036

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

N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 121315036) has the molecular formula C26H28N2O10S and a molecular weight of 560.58 g/mol. Its IUPAC name is N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide
• PubChem CID: 121315036
• Molecular Formula: C26H28N2O10S
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.15
• IUPAC Name: N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)Nc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)cc(OC)c2OC)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H28N2O10S/c1-33-21-10-9-18(15-20(21)28(29)30)39(31,32)27-19-11-16(12-22(34-2)25(19)37-5)7-8-17-13-23(35-3)26(38-6)24(14-17)36-4/h7-15,27H,1-6H3/b8-7-
• InChIKey: BUQBJEVQLFAZDM-FPLPWBNLSA-N
• XLogP: 4.62
• TPSA: 144.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide (CID 121315036) is N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide.

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

The canonical SMILES for N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)cc(OC)c2OC)cc1[N+](=O)[O-].

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

The InChIKey is BUQBJEVQLFAZDM-FPLPWBNLSA-N. The full InChI is InChI=1S/C26H28N2O10S/c1-33-21-10-9-18(15-20(21)28(29)30)39(31,32)27-19-11-16(12-22(34-2)25(19)37-5)7-8-17-13-23(35-3)26(38-6)24(14-17)36-4/h7-15,27H,1-6H3/b8-7-.

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

N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 560.58 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 121315036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).