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

C25H25F3N2O5S — CID 67557007

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

4-(2-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 67557007) has the molecular formula C25H25F3N2O5S and a molecular weight of 522.55 g/mol. Its IUPAC name is 4-(2-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-(2-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
• PubChem CID: 67557007
• Molecular Formula: C25H25F3N2O5S
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.14
• IUPAC Name: 4-(2-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
• SMILES: COc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3CCN(C)C3)c2)cc1
• InChI: InChI=1S/C25H25F3N2O5S/c1-30-14-13-19(16-30)35-24-15-17(7-12-21(24)25(26,27)28)29-36(31,32)20-10-8-18(9-11-20)34-23-6-4-3-5-22(23)33-2/h3-12,15,19,29H,13-14,16H2,1-2H3/t19-/m1/s1
• InChIKey: BOWODUXRVOURBR-LJQANCHMSA-N
• XLogP: 5.39
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(2-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 67557007) is 4-(2-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.

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

The canonical SMILES for 4-(2-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is COc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3CCN(C)C3)c2)cc1.

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

The InChIKey is BOWODUXRVOURBR-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25F3N2O5S/c1-30-14-13-19(16-30)35-24-15-17(7-12-21(24)25(26,27)28)29-36(31,32)20-10-8-18(9-11-20)34-23-6-4-3-5-22(23)33-2/h3-12,15,19,29H,13-14,16H2,1-2H3/t19-/m1/s1.

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

4-(2-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 522.55 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 67557007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).