2-bromo-N-[3-[(3R,5S)-5-(2-hydroxypropan-2-yl)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide

C23H28BrF3N2O6S — CID 142896146

About 2-bromo-N-[3-[(3R,5S)-5-(2-hydroxypropan-2-yl)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide

2-bromo-N-[3-[(3R,5S)-5-(2-hydroxypropan-2-yl)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide (PubChem CID 142896146) has the molecular formula C23H28BrF3N2O6S and a molecular weight of 597.45 g/mol. Its IUPAC name is 2-bromo-N-[3-[(3R,5S)-5-(2-hydroxypropan-2-yl)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: 2-bromo-N-[3-[(3R,5S)-5-(2-hydroxypropan-2-yl)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide
• PubChem CID: 142896146
• Molecular Formula: C23H28BrF3N2O6S
• Molecular Weight: 597.45 g/mol
• Exact Mass: 596.08
• IUPAC Name: 2-bromo-N-[3-[(3R,5S)-5-(2-hydroxypropan-2-yl)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide
• SMILES: COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3C[C@@H](C(C)(C)O)N(C)C3)c2)cc1OC
• InChI: InChI=1S/C23H28BrF3N2O6S/c1-22(2,30)21-9-14(12-29(21)3)35-17-8-13(6-7-15(17)23(25,26)27)28-36(31,32)20-11-19(34-5)18(33-4)10-16(20)24/h6-8,10-11,14,21,28,30H,9,12H2,1-5H3/t14-,21+/m1/s1
• InChIKey: BIFLXIJYPIHYJI-SZNDQCEHSA-N
• XLogP: 4.51
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.45
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[(3R,5S)-5-(2-hydroxypropan-2-yl)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide?

The IUPAC name of 2-bromo-N-[3-[(3R,5S)-5-(2-hydroxypropan-2-yl)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide (CID 142896146) is 2-bromo-N-[3-[(3R,5S)-5-(2-hydroxypropan-2-yl)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide.

What is the SMILES notation for 2-bromo-N-[3-[(3R,5S)-5-(2-hydroxypropan-2-yl)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide?

The canonical SMILES for 2-bromo-N-[3-[(3R,5S)-5-(2-hydroxypropan-2-yl)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide is COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3C[C@@H](C(C)(C)O)N(C)C3)c2)cc1OC.

What is the InChIKey of 2-bromo-N-[3-[(3R,5S)-5-(2-hydroxypropan-2-yl)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide?

The InChIKey is BIFLXIJYPIHYJI-SZNDQCEHSA-N. The full InChI is InChI=1S/C23H28BrF3N2O6S/c1-22(2,30)21-9-14(12-29(21)3)35-17-8-13(6-7-15(17)23(25,26)27)28-36(31,32)20-11-19(34-5)18(33-4)10-16(20)24/h6-8,10-11,14,21,28,30H,9,12H2,1-5H3/t14-,21+/m1/s1.

What are the key properties of 2-bromo-N-[3-[(3R,5S)-5-(2-hydroxypropan-2-yl)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide?

2-bromo-N-[3-[(3R,5S)-5-(2-hydroxypropan-2-yl)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide has a molecular weight of 597.45 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[3-[(3R,5S)-5-(2-hydroxypropan-2-yl)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 142896146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).