2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid

C27H28F3NO5S — CID 126646161

About 2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid

2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid (PubChem CID 126646161) has the molecular formula C27H28F3NO5S and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid
• PubChem CID: 126646161
• Molecular Formula: C27H28F3NO5S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.16
• IUPAC Name: 2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid
• SMILES: CS(=O)(=O)c1cc(OCCCN(CCc2ccccc2)Cc2cccc(C(F)(F)F)c2)ccc1C(=O)O
• InChI: InChI=1S/C27H28F3NO5S/c1-37(34,35)25-18-23(11-12-24(25)26(32)33)36-16-6-14-31(15-13-20-7-3-2-4-8-20)19-21-9-5-10-22(17-21)27(28,29)30/h2-5,7-12,17-18H,6,13-16,19H2,1H3,(H,32,33)
• InChIKey: FUJVQSQYLQZVHR-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid?

The IUPAC name of 2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid (CID 126646161) is 2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid.

What is the SMILES notation for 2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid?

The canonical SMILES for 2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid is CS(=O)(=O)c1cc(OCCCN(CCc2ccccc2)Cc2cccc(C(F)(F)F)c2)ccc1C(=O)O.

What is the InChIKey of 2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid?

The InChIKey is FUJVQSQYLQZVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO5S/c1-37(34,35)25-18-23(11-12-24(25)26(32)33)36-16-6-14-31(15-13-20-7-3-2-4-8-20)19-21-9-5-10-22(17-21)27(28,29)30/h2-5,7-12,17-18H,6,13-16,19H2,1H3,(H,32,33).

What are the key properties of 2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid?

2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid has a molecular weight of 535.58 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid is sourced from PubChem (CID 126646161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).