3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

C29H18ClF2N3O3S — CID 83278992

About 3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83278992) has the molecular formula C29H18ClF2N3O3S and a molecular weight of 562.00 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• PubChem CID: 83278992
• Molecular Formula: C29H18ClF2N3O3S
• Molecular Weight: 562.00 g/mol
• Exact Mass: 561.07
• IUPAC Name: 3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• SMILES: O=C(Nc1ccc(SC2=C(Nc3ccc(F)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1)c1cccc(Cl)c1
• InChI: InChI=1S/C29H18ClF2N3O3S/c30-18-3-1-2-17(16-18)27(36)34-22-10-14-24(15-11-22)39-26-25(33-21-8-4-19(31)5-9-21)28(37)35(29(26)38)23-12-6-20(32)7-13-23/h1-16,33H,(H,34,36)
• InChIKey: PSIGMSXCLLJHLY-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.00
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The IUPAC name of 3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83278992) is 3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is O=C(Nc1ccc(SC2=C(Nc3ccc(F)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1)c1cccc(Cl)c1.

What is the InChIKey of 3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The InChIKey is PSIGMSXCLLJHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF2N3O3S/c30-18-3-1-2-17(16-18)27(36)34-22-10-14-24(15-11-22)39-26-25(33-21-8-4-19(31)5-9-21)28(37)35(29(26)38)23-12-6-20(32)7-13-23/h1-16,33H,(H,34,36).

What are the key properties of 3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 562.00 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83278992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).