N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide

C32H23BrFN3O4S — CID 23101884

About N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide

N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (PubChem CID 23101884) has the molecular formula C32H23BrFN3O4S and a molecular weight of 644.52 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
• PubChem CID: 23101884
• Molecular Formula: C32H23BrFN3O4S
• Molecular Weight: 644.52 g/mol
• Exact Mass: 643.06
• IUPAC Name: N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
• SMILES: O=C(Nc1ccc(SCCN2C(=O)c3ccccc3C2=O)cc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C32H23BrFN3O4S/c33-21-11-9-20(10-12-21)19-28(36-29(38)26-7-3-4-8-27(26)34)30(39)35-22-13-15-23(16-14-22)42-18-17-37-31(40)24-5-1-2-6-25(24)32(37)41/h1-16,19H,17-18H2,(H,35,39)(H,36,38)/b28-19+
• InChIKey: YRDPNQAWBXXGCY-TURZUDJPSA-N
• XLogP: 6.39
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.52
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The IUPAC name of N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (CID 23101884) is N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The canonical SMILES for N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is O=C(Nc1ccc(SCCN2C(=O)c3ccccc3C2=O)cc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1F.

What is the InChIKey of N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The InChIKey is YRDPNQAWBXXGCY-TURZUDJPSA-N. The full InChI is InChI=1S/C32H23BrFN3O4S/c33-21-11-9-20(10-12-21)19-28(36-29(38)26-7-3-4-8-27(26)34)30(39)35-22-13-15-23(16-14-22)42-18-17-37-31(40)24-5-1-2-6-25(24)32(37)41/h1-16,19H,17-18H2,(H,35,39)(H,36,38)/b28-19+.

What are the key properties of N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide has a molecular weight of 644.52 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 23101884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).