N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide

C25H28FN5O4S — CID 3591559

About N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide

N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (PubChem CID 3591559) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
• PubChem CID: 3591559
• Molecular Formula: C25H28FN5O4S
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.18
• IUPAC Name: N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
• SMILES: CN1CCN(C(=O)C(=Cc2cn(S(=O)(=O)N(C)C)c3ccccc23)NC(=O)c2ccccc2F)CC1
• InChI: InChI=1S/C25H28FN5O4S/c1-28(2)36(34,35)31-17-18(19-8-5-7-11-23(19)31)16-22(25(33)30-14-12-29(3)13-15-30)27-24(32)20-9-4-6-10-21(20)26/h4-11,16-17H,12-15H2,1-3H3,(H,27,32)
• InChIKey: UUIDUDBDMJQGPA-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 94.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The IUPAC name of N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (CID 3591559) is N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The canonical SMILES for N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is CN1CCN(C(=O)C(=Cc2cn(S(=O)(=O)N(C)C)c3ccccc23)NC(=O)c2ccccc2F)CC1.

What is the InChIKey of N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The InChIKey is UUIDUDBDMJQGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-28(2)36(34,35)31-17-18(19-8-5-7-11-23(19)31)16-22(25(33)30-14-12-29(3)13-15-30)27-24(32)20-9-4-6-10-21(20)26/h4-11,16-17H,12-15H2,1-3H3,(H,27,32).

What are the key properties of N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide has a molecular weight of 513.60 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 3591559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).