N-[[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]methyl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid

C26H29F3N2O6S — CID 91800780

About N-[[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]methyl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]methyl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 91800780) has the molecular formula C26H29F3N2O6S and a molecular weight of 554.59 g/mol. Its IUPAC name is N-[[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]methyl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]methyl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 91800780
• Molecular Formula: C26H29F3N2O6S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.17
• IUPAC Name: N-[[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]methyl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(S(=O)(=O)NCc2ccc(-c3ccc(CN(C)CCO)cc3)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28N2O4S.C2HF3O2/c1-26(15-16-27)18-20-5-9-22(10-6-20)21-7-3-19(4-8-21)17-25-31(28,29)24-13-11-23(30-2)12-14-24;3-2(4,5)1(6)7/h3-14,25,27H,15-18H2,1-2H3;(H,6,7)
• InChIKey: GCMCIIVWNMSAIX-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]methyl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]methyl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 91800780) is N-[[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]methyl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]methyl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]methyl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ccc(S(=O)(=O)NCc2ccc(-c3ccc(CN(C)CCO)cc3)cc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]methyl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is GCMCIIVWNMSAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S.C2HF3O2/c1-26(15-16-27)18-20-5-9-22(10-6-20)21-7-3-19(4-8-21)17-25-31(28,29)24-13-11-23(30-2)12-14-24;3-2(4,5)1(6)7/h3-14,25,27H,15-18H2,1-2H3;(H,6,7).

What are the key properties of N-[[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]methyl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid?

N-[[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]methyl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 554.59 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]methyl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91800780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).