Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate

C₂₇H₂₈F₂N₂O₆S₂ — CID 118872917

About Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate

Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate (PubChem CID 118872917) has the molecular formula C₂₇H₂₈F₂N₂O₆S₂ and a molecular weight of 578.66 g/mol. Its IUPAC name is ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate
• PubChem CID: 118872917
• Molecular Formula: C₂₇H₂₈F₂N₂O₆S₂
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.14
• IUPAC Name: ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate
• SMILES: CCOC(=O)CN(CCS(N)(=O)=O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1
• InChI: InChI=1S/C27H28F2N2O6S2/c1-3-36-26(32)16-31(11-12-39(30,34)35)27(33)20-6-4-5-18(13-20)17-37-21-9-7-19(8-10-21)22-14-23(28)24(29)15-25(22)38-2/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H2,30,34,35)
• InChIKey: CAWITQOFFFIQDH-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 116.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate?

The IUPAC name of Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate (CID 118872917) is ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate.

What is the SMILES notation for Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate?

The canonical SMILES for Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate is CCOC(=O)CN(CCS(N)(=O)=O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1.

What is the InChIKey of Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate?

The InChIKey is CAWITQOFFFIQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O6S2/c1-3-36-26(32)16-31(11-12-39(30,34)35)27(33)20-6-4-5-18(13-20)17-37-21-9-7-19(8-10-21)22-14-23(28)24(29)15-25(22)38-2/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H2,30,34,35).

What are the key properties of Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate?

Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate has a molecular weight of 578.66 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate is sourced from PubChem (CID 118872917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118872917 — identifiers, structure, computed properties (public domain)

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