1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide

C23H30F3IN2O3SSi — CID 59386361

About 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide

1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide (PubChem CID 59386361) has the molecular formula C23H30F3IN2O3SSi and a molecular weight of 626.56 g/mol. Its IUPAC name is 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide
• PubChem CID: 59386361
• Molecular Formula: C23H30F3IN2O3SSi
• Molecular Weight: 626.56 g/mol
• Exact Mass: 626.07
• IUPAC Name: 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide
• SMILES: CC(C)(C)[Si](C)(C)OCCC1(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2F)CC1
• InChI: InChI=1S/C23H30F3IN2O3SSi/c1-22(2,3)34(4,5)32-13-12-23(10-11-23)33(30,31)29-19-9-7-16(24)20(26)21(19)28-18-8-6-15(27)14-17(18)25/h6-9,14,28-29H,10-13H2,1-5H3
• InChIKey: VIFCWBIJEZTQOG-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.56
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide?

The IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide (CID 59386361) is 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide.

What is the SMILES notation for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide?

The canonical SMILES for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide is CC(C)(C)[Si](C)(C)OCCC1(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2F)CC1.

What is the InChIKey of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide?

The InChIKey is VIFCWBIJEZTQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3IN2O3SSi/c1-22(2,3)34(4,5)32-13-12-23(10-11-23)33(30,31)29-19-9-7-16(24)20(26)21(19)28-18-8-6-15(27)14-17(18)25/h6-9,14,28-29H,10-13H2,1-5H3.

What are the key properties of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide?

1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide has a molecular weight of 626.56 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 59386361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).