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

C25H22F6N2O4S — CID 10099326

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

N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-phenoxy-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 10099326) has the molecular formula C25H22F6N2O4S and a molecular weight of 560.52 g/mol. Its IUPAC name is N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-phenoxy-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-phenoxy-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 10099326
• Molecular Formula: C25H22F6N2O4S
• Molecular Weight: 560.52 g/mol
• Exact Mass: 560.12
• IUPAC Name: N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-phenoxy-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(Oc4ccccc4)c(C(F)(F)F)c3)ccc2C(F)(F)F)C1
• InChI: InChI=1S/C25H22F6N2O4S/c1-33-12-11-18(15-33)37-23-13-16(7-9-20(23)24(26,27)28)32-38(34,35)19-8-10-22(21(14-19)25(29,30)31)36-17-5-3-2-4-6-17/h2-10,13-14,18,32H,11-12,15H2,1H3/t18-/m1/s1
• InChIKey: ZRSOKPSBGIIFPR-GOSISDBHSA-N
• XLogP: 6.40
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-phenoxy-3-(trifluoromethyl)benzenesulfonamide (CID 10099326) is N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-phenoxy-3-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-phenoxy-3-(trifluoromethyl)benzenesulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(Oc4ccccc4)c(C(F)(F)F)c3)ccc2C(F)(F)F)C1.

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

The InChIKey is ZRSOKPSBGIIFPR-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22F6N2O4S/c1-33-12-11-18(15-33)37-23-13-16(7-9-20(23)24(26,27)28)32-38(34,35)19-8-10-22(21(14-19)25(29,30)31)36-17-5-3-2-4-6-17/h2-10,13-14,18,32H,11-12,15H2,1H3/t18-/m1/s1.

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

N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-phenoxy-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 560.52 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-phenoxy-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 10099326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).