4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide

C26H14F8N4O2S2 — CID 176949941

About 4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide

4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide (PubChem CID 176949941) has the molecular formula C26H14F8N4O2S2 and a molecular weight of 630.54 g/mol. Its IUPAC name is 4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide
• PubChem CID: 176949941
• Molecular Formula: C26H14F8N4O2S2
• Molecular Weight: 630.54 g/mol
• Exact Mass: 630.04
• IUPAC Name: 4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide
• SMILES: Nc1c(F)c(F)c(C(=O)Nc2ccc(SSc3ccc(NC(=O)c4c(F)c(F)c(N)c(F)c4F)cc3)cc2)c(F)c1F
• InChI: InChI=1S/C26H14F8N4O2S2/c27-15-13(16(28)20(32)23(35)19(15)31)25(39)37-9-1-5-11(6-2-9)41-42-12-7-3-10(4-8-12)38-26(40)14-17(29)21(33)24(36)22(34)18(14)30/h1-8H,35-36H2,(H,37,39)(H,38,40)
• InChIKey: XYIBPVWKZORISJ-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 110.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.54
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide?

The IUPAC name of 4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide (CID 176949941) is 4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide.

What is the SMILES notation for 4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide?

The canonical SMILES for 4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide is Nc1c(F)c(F)c(C(=O)Nc2ccc(SSc3ccc(NC(=O)c4c(F)c(F)c(N)c(F)c4F)cc3)cc2)c(F)c1F.

What is the InChIKey of 4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide?

The InChIKey is XYIBPVWKZORISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F8N4O2S2/c27-15-13(16(28)20(32)23(35)19(15)31)25(39)37-9-1-5-11(6-2-9)41-42-12-7-3-10(4-8-12)38-26(40)14-17(29)21(33)24(36)22(34)18(14)30/h1-8H,35-36H2,(H,37,39)(H,38,40).

What are the key properties of 4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide?

4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide has a molecular weight of 630.54 g/mol, XLogP of 7.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide is sourced from PubChem (CID 176949941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).