4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide

C25H25F3N2O4S — CID 67557728

About 4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide

4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 67557728) has the molecular formula C25H25F3N2O4S and a molecular weight of 506.55 g/mol. Its IUPAC name is 4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
• PubChem CID: 67557728
• Molecular Formula: C25H25F3N2O4S
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.15
• IUPAC Name: 4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
• SMILES: Cc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3CCN(C)C3)c2)cc1
• InChI: InChI=1S/C25H25F3N2O4S/c1-17-5-3-4-6-23(17)33-19-8-10-21(11-9-19)35(31,32)29-18-7-12-22(25(26,27)28)24(15-18)34-20-13-14-30(2)16-20/h3-12,15,20,29H,13-14,16H2,1-2H3/t20-/m1/s1
• InChIKey: ACNKKJZFSFEPRU-HXUWFJFHSA-N
• XLogP: 5.69
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?

The IUPAC name of 4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 67557728) is 4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.

What is the SMILES notation for 4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?

The canonical SMILES for 4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is Cc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3CCN(C)C3)c2)cc1.

What is the InChIKey of 4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?

The InChIKey is ACNKKJZFSFEPRU-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25F3N2O4S/c1-17-5-3-4-6-23(17)33-19-8-10-21(11-9-19)35(31,32)29-18-7-12-22(25(26,27)28)24(15-18)34-20-13-14-30(2)16-20/h3-12,15,20,29H,13-14,16H2,1-2H3/t20-/m1/s1.

What are the key properties of 4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?

4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 506.55 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 67557728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).