2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide

C27H24ClFN4O4S — CID 21079710

About 2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide

2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (PubChem CID 21079710) has the molecular formula C27H24ClFN4O4S and a molecular weight of 555.03 g/mol. Its IUPAC name is 2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
• PubChem CID: 21079710
• Molecular Formula: C27H24ClFN4O4S
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.12
• IUPAC Name: 2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
• SMILES: Cc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C#CCN(C)C)c2)c1F
• InChI: InChI=1S/C27H24ClFN4O4S/c1-17-11-22(38(31,35)36)7-9-24(17)32-25(34)15-20-6-8-23(28)27(26(20)29)37-21-13-18(5-4-10-33(2)3)12-19(14-21)16-30/h6-9,11-14H,10,15H2,1-3H3,(H,32,34)(H2,31,35,36)
• InChIKey: UHECMNASFNBYEE-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 125.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.03
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (CID 21079710) is 2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?

The canonical SMILES for 2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide is Cc1cc(S(N)(=O)=O)ccc1NC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C#CCN(C)C)c2)c1F.

What is the InChIKey of 2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?

The InChIKey is UHECMNASFNBYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O4S/c1-17-11-22(38(31,35)36)7-9-24(17)32-25(34)15-20-6-8-23(28)27(26(20)29)37-21-13-18(5-4-10-33(2)3)12-19(14-21)16-30/h6-9,11-14H,10,15H2,1-3H3,(H,32,34)(H2,31,35,36).

What are the key properties of 2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?

2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide has a molecular weight of 555.03 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 21079710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).