tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate

C26H34F3N5O9S — CID 166677475

About tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate

tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate (PubChem CID 166677475) has the molecular formula C26H34F3N5O9S and a molecular weight of 649.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate
• PubChem CID: 166677475
• Molecular Formula: C26H34F3N5O9S
• Molecular Weight: 649.64 g/mol
• Exact Mass: 649.20
• IUPAC Name: tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate
• SMILES: CNS(=O)(=O)N(CC(=O)N(Cc1cc(C(=O)NOCCO)c(Nc2ccc(C)cc2F)c(F)c1F)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H34F3N5O9S/c1-15-7-8-19(18(27)11-15)31-23-17(24(37)32-42-10-9-35)12-16(21(28)22(23)29)13-33(41-6)20(36)14-34(44(39,40)30-5)25(38)43-26(2,3)4/h7-8,11-12,30-31,35H,9-10,13-14H2,1-6H3,(H,32,37)
• InChIKey: FGHOFVSFKLQZRV-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 175.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.64
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate?

The IUPAC name of tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate (CID 166677475) is tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate?

The canonical SMILES for tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate is CNS(=O)(=O)N(CC(=O)N(Cc1cc(C(=O)NOCCO)c(Nc2ccc(C)cc2F)c(F)c1F)OC)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate?

The InChIKey is FGHOFVSFKLQZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O9S/c1-15-7-8-19(18(27)11-15)31-23-17(24(37)32-42-10-9-35)12-16(21(28)22(23)29)13-33(41-6)20(36)14-34(44(39,40)30-5)25(38)43-26(2,3)4/h7-8,11-12,30-31,35H,9-10,13-14H2,1-6H3,(H,32,37).

What are the key properties of tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate?

tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate has a molecular weight of 649.64 g/mol, XLogP of 2.40, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2,3-difluoro-4-(2-fluoro-4-methylanilino)-5-(2-hydroxyethoxycarbamoyl)phenyl]methyl-methoxyamino]-2-oxoethyl]-N-(methylsulfamoyl)carbamate is sourced from PubChem (CID 166677475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).