N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(2-methoxyethylamino)benzamide

C28H32F2N6O4S — CID 59437093

About N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(2-methoxyethylamino)benzamide

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(2-methoxyethylamino)benzamide (PubChem CID 59437093) has the molecular formula C28H32F2N6O4S and a molecular weight of 586.67 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(2-methoxyethylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(2-methoxyethylamino)benzamide
• PubChem CID: 59437093
• Molecular Formula: C28H32F2N6O4S
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.22
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(2-methoxyethylamino)benzamide
• SMILES: COCCNc1cc(N(C)CCN(C)C)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C28H32F2N6O4S/c1-35(2)10-11-36(3)20-5-7-23(26(16-20)31-9-12-40-4)28(37)32-27-24-17-21(6-8-25(24)33-34-27)41(38,39)22-14-18(29)13-19(30)15-22/h5-8,13-17,31H,9-12H2,1-4H3,(H2,32,33,34,37)
• InChIKey: OKMBMRFFCLKMCJ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(2-methoxyethylamino)benzamide?

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(2-methoxyethylamino)benzamide (CID 59437093) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(2-methoxyethylamino)benzamide.

What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(2-methoxyethylamino)benzamide?

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(2-methoxyethylamino)benzamide is COCCNc1cc(N(C)CCN(C)C)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12.

What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(2-methoxyethylamino)benzamide?

The InChIKey is OKMBMRFFCLKMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O4S/c1-35(2)10-11-36(3)20-5-7-23(26(16-20)31-9-12-40-4)28(37)32-27-24-17-21(6-8-25(24)33-34-27)41(38,39)22-14-18(29)13-19(30)15-22/h5-8,13-17,31H,9-12H2,1-4H3,(H2,32,33,34,37).

What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(2-methoxyethylamino)benzamide?

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(2-methoxyethylamino)benzamide has a molecular weight of 586.67 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(2-methoxyethylamino)benzamide is sourced from PubChem (CID 59437093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).