N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline

C24H25FN2O4S — CID 145072399

About N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline

N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline (PubChem CID 145072399) has the molecular formula C24H25FN2O4S and a molecular weight of 456.54 g/mol. Its IUPAC name is N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline.

Molecular Properties

• Compound Name: N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
• PubChem CID: 145072399
• Molecular Formula: C24H25FN2O4S
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.15
• IUPAC Name: N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
• SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(NSc2cccc(N)c2)c1F
• InChI: InChI=1S/C24H25FN2O4S/c1-28-19-11-10-16(23(22(19)25)27-32-18-7-5-6-17(26)14-18)9-8-15-12-20(29-2)24(31-4)21(13-15)30-3/h5-14,27H,26H2,1-4H3/b9-8-
• InChIKey: DDLUWEUYXHCGJA-HJWRWDBZSA-N
• XLogP: 5.73
• TPSA: 74.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?

The IUPAC name of N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline (CID 145072399) is N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline.

What is the SMILES notation for N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?

The canonical SMILES for N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(NSc2cccc(N)c2)c1F.

What is the InChIKey of N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?

The InChIKey is DDLUWEUYXHCGJA-HJWRWDBZSA-N. The full InChI is InChI=1S/C24H25FN2O4S/c1-28-19-11-10-16(23(22(19)25)27-32-18-7-5-6-17(26)14-18)9-8-15-12-20(29-2)24(31-4)21(13-15)30-3/h5-14,27H,26H2,1-4H3/b9-8-.

What are the key properties of N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?

N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline has a molecular weight of 456.54 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline is sourced from PubChem (CID 145072399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).