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

C29H34F4N4O5S — CID 44523768

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

2-fluoro-4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44523768) has the molecular formula C29H34F4N4O5S and a molecular weight of 626.67 g/mol. Its IUPAC name is 2-fluoro-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: 2-fluoro-4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44523768
• Molecular Formula: C29H34F4N4O5S
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.22
• IUPAC Name: 2-fluoro-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)c(F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H33FN4O3S.C2HF3O2/c1-32-15-11-23(12-16-32)30-19-20-6-8-26(35-2)24(17-20)21-7-9-27(25(28)18-21)36(33,34)31-14-10-22-5-3-4-13-29-22;3-2(4,5)1(6)7/h3-9,13,17-18,23,30-31H,10-12,14-16,19H2,1-2H3;(H,6,7)
• InChIKey: QGMYDYRWBJDIBU-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.67
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-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 2-fluoro-4-[2-methoxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 44523768) is 2-fluoro-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 2-fluoro-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 2-fluoro-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)c(F)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-fluoro-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 QGMYDYRWBJDIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3S.C2HF3O2/c1-32-15-11-23(12-16-32)30-19-20-6-8-26(35-2)24(17-20)21-7-9-27(25(28)18-21)36(33,34)31-14-10-22-5-3-4-13-29-22;3-2(4,5)1(6)7/h3-9,13,17-18,23,30-31H,10-12,14-16,19H2,1-2H3;(H,6,7).

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

2-fluoro-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 626.67 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-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 44523768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).