4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

C29H22FN3O4S — CID 83277708

About 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83277708) has the molecular formula C29H22FN3O4S and a molecular weight of 527.58 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• PubChem CID: 83277708
• Molecular Formula: C29H22FN3O4S
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.13
• IUPAC Name: 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• SMILES: Cc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc(F)cc4)c3)C(=O)N(Cc3ccco3)C2=O)cc1
• InChI: InChI=1S/C29H22FN3O4S/c1-18-7-13-21(14-8-18)31-25-26(29(36)33(28(25)35)17-23-5-3-15-37-23)38-24-6-2-4-22(16-24)32-27(34)19-9-11-20(30)12-10-19/h2-16,31H,17H2,1H3,(H,32,34)
• InChIKey: QNIKZUAHJBVZQD-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The IUPAC name of 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83277708) is 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is Cc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc(F)cc4)c3)C(=O)N(Cc3ccco3)C2=O)cc1.

What is the InChIKey of 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The InChIKey is QNIKZUAHJBVZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O4S/c1-18-7-13-21(14-8-18)31-25-26(29(36)33(28(25)35)17-23-5-3-15-37-23)38-24-6-2-4-22(16-24)32-27(34)19-9-11-20(30)12-10-19/h2-16,31H,17H2,1H3,(H,32,34).

What are the key properties of 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 527.58 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83277708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).