4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C29H35F3N4O5S — CID 44523732

About 4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44523732) has the molecular formula C29H35F3N4O5S and a molecular weight of 608.68 g/mol. Its IUPAC name is 4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44523732
• Molecular Formula: C29H35F3N4O5S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.23
• IUPAC Name: 4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCCc2ccccn2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34N4O3S.C2HF3O2/c1-31-17-13-24(14-18-31)29-20-21-6-11-27(34-2)26(19-21)22-7-9-25(10-8-22)35(32,33)30-16-12-23-5-3-4-15-28-23;3-2(4,5)1(6)7/h3-11,15,19,24,29-30H,12-14,16-18,20H2,1-2H3;(H,6,7)
• InChIKey: QFJYJUSPBFKMED-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 44523732) is 4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCCc2ccccn2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is QFJYJUSPBFKMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S.C2HF3O2/c1-31-17-13-24(14-18-31)29-20-21-6-11-27(34-2)26(19-21)22-7-9-25(10-8-22)35(32,33)30-16-12-23-5-3-4-15-28-23;3-2(4,5)1(6)7/h3-11,15,19,24,29-30H,12-14,16-18,20H2,1-2H3;(H,6,7).

What are the key properties of 4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 608.68 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44523732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).