1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide

C25H32F2IN3O4SSi — CID 59519467

About 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide

1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide (PubChem CID 59519467) has the molecular formula C25H32F2IN3O4SSi and a molecular weight of 663.60 g/mol. Its IUPAC name is 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide
• PubChem CID: 59519467
• Molecular Formula: C25H32F2IN3O4SSi
• Molecular Weight: 663.60 g/mol
• Exact Mass: 663.09
• IUPAC Name: 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide
• SMILES: Cc1noc2c(F)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3(CCO[Si](C)(C)C(C)(C)C)CC3)cc12
• InChI: InChI=1S/C25H32F2IN3O4SSi/c1-15-17-14-20(22(21(27)23(17)35-30-15)29-19-8-7-16(28)13-18(19)26)31-36(32,33)25(9-10-25)11-12-34-37(5,6)24(2,3)4/h7-8,13-14,29,31H,9-12H2,1-6H3
• InChIKey: JTUGPOJLJGPOME-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 93.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.60
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide?

The IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide (CID 59519467) is 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide.

What is the SMILES notation for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide?

The canonical SMILES for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide is Cc1noc2c(F)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3(CCO[Si](C)(C)C(C)(C)C)CC3)cc12.

What is the InChIKey of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide?

The InChIKey is JTUGPOJLJGPOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2IN3O4SSi/c1-15-17-14-20(22(21(27)23(17)35-30-15)29-19-8-7-16(28)13-18(19)26)31-36(32,33)25(9-10-25)11-12-34-37(5,6)24(2,3)4/h7-8,13-14,29,31H,9-12H2,1-6H3.

What are the key properties of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide?

1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide has a molecular weight of 663.60 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 59519467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).