N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide

C28H27F3N2O4S — CID 22042563

About N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide

N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide (PubChem CID 22042563) has the molecular formula C28H27F3N2O4S and a molecular weight of 544.60 g/mol. Its IUPAC name is N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide
• PubChem CID: 22042563
• Molecular Formula: C28H27F3N2O4S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.16
• IUPAC Name: N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
• InChI: InChI=1S/C28H27F3N2O4S/c1-20(2)19-33(38(36,37)26-7-5-4-6-8-26)25-15-11-23(12-16-25)27(35,28(29,30)31)18-17-22-9-13-24(14-10-22)32-21(3)34/h4-16,20,35H,19H2,1-3H3,(H,32,34)
• InChIKey: GQUVGNVCVSTXGA-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide?

The IUPAC name of N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide (CID 22042563) is N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide?

The canonical SMILES for N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide is CC(=O)Nc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1.

What is the InChIKey of N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide?

The InChIKey is GQUVGNVCVSTXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4S/c1-20(2)19-33(38(36,37)26-7-5-4-6-8-26)25-15-11-23(12-16-25)27(35,28(29,30)31)18-17-22-9-13-24(14-10-22)32-21(3)34/h4-16,20,35H,19H2,1-3H3,(H,32,34).

What are the key properties of N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide?

N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide has a molecular weight of 544.60 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide is sourced from PubChem (CID 22042563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).