4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide

C29H35FN6O4S — CID 172705336

About 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide

4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide (PubChem CID 172705336) has the molecular formula C29H35FN6O4S and a molecular weight of 582.70 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide.

Molecular Properties

• Compound Name: 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide
• PubChem CID: 172705336
• Molecular Formula: C29H35FN6O4S
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.24
• IUPAC Name: 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide
• SMILES: COCCNc1cc(N(C)CCCN(C)C)ccc1C(=O)Nn1ncc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
• InChI: InChI=1S/C29H35FN6O4S/c1-34(2)14-6-15-35(3)23-9-11-26(27(19-23)31-13-16-40-4)29(37)33-36-28-12-10-25(17-21(28)20-32-36)41(38,39)24-8-5-7-22(30)18-24/h5,7-12,17-20,31H,6,13-16H2,1-4H3,(H,33,37)
• InChIKey: DMWIVYPJKQGBNZ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide?

The IUPAC name of 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide (CID 172705336) is 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide.

What is the SMILES notation for 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide?

The canonical SMILES for 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide is COCCNc1cc(N(C)CCCN(C)C)ccc1C(=O)Nn1ncc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.

What is the InChIKey of 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide?

The InChIKey is DMWIVYPJKQGBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O4S/c1-34(2)14-6-15-35(3)23-9-11-26(27(19-23)31-13-16-40-4)29(37)33-36-28-12-10-25(17-21(28)20-32-36)41(38,39)24-8-5-7-22(30)18-24/h5,7-12,17-20,31H,6,13-16H2,1-4H3,(H,33,37).

What are the key properties of 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide?

4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide has a molecular weight of 582.70 g/mol, XLogP of 3.84, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide is sourced from PubChem (CID 172705336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).