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

C28H20BrN3O4S — CID 91634659

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

N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 91634659) has the molecular formula C28H20BrN3O4S and a molecular weight of 574.46 g/mol. Its IUPAC name is N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• PubChem CID: 91634659
• Molecular Formula: C28H20BrN3O4S
• Molecular Weight: 574.46 g/mol
• Exact Mass: 573.04
• IUPAC Name: N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• SMILES: O=C(Nc1ccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(Cc3ccco3)C2=O)cc1)c1ccccc1
• InChI: InChI=1S/C28H20BrN3O4S/c29-19-8-10-20(11-9-19)30-24-25(28(35)32(27(24)34)17-22-7-4-16-36-22)37-23-14-12-21(13-15-23)31-26(33)18-5-2-1-3-6-18/h1-16,30H,17H2,(H,31,33)
• InChIKey: VROBAQLJMQTIDZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.46
LogP ≤ 5	6.28
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 N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The IUPAC name of N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 91634659) is N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

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

The canonical SMILES for N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is O=C(Nc1ccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(Cc3ccco3)C2=O)cc1)c1ccccc1.

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

The InChIKey is VROBAQLJMQTIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrN3O4S/c29-19-8-10-20(11-9-19)30-24-25(28(35)32(27(24)34)17-22-7-4-16-36-22)37-23-14-12-21(13-15-23)31-26(33)18-5-2-1-3-6-18/h1-16,30H,17H2,(H,31,33).

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

N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 574.46 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 91634659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).