3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C28H33F3N4O4S — CID 44523718

IUPAC3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN1CCC(NCc2ccc(-c3cccc(S(=O)(=O)NCCc4ccccn4)c3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N4O2S.C2HF3O2/c1-30-17-13-25(14-18-30)28-20-21-8-10-22(11-9-21)23-5-4-7-26(19-23)33(31,32)29-16-12-24-6-2-3-15-27-24;3-2(4,5)1(6)7/h2-11,15,19,25,28-29H,12-14,16-18,20H2,1H3;(H,6,7)
InChIKeyHGZDIVSLWAHRIH-UHFFFAOYSA-N
MW578.66 g/mol
LogP4.09
Rot. Bonds9

About 3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44523718) has the molecular formula C28H33F3N4O4S and a molecular weight of 578.66 g/mol. Its IUPAC name is 3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44523718
Molecular FormulaC28H33F3N4O4S
Molecular Weight578.66 g/mol
Exact Mass578.22
IUPAC Name3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN1CCC(NCc2ccc(-c3cccc(S(=O)(=O)NCCc4ccccn4)c3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N4O2S.C2HF3O2/c1-30-17-13-25(14-18-30)28-20-21-8-10-22(11-9-21)23-5-4-7-26(19-23)33(31,32)29-16-12-24-6-2-3-15-27-24;3-2(4,5)1(6)7/h2-11,15,19,25,28-29H,12-14,16-18,20H2,1H3;(H,6,7)
InChIKeyHGZDIVSLWAHRIH-UHFFFAOYSA-N
XLogP4.09
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 44523718) is 3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CN1CCC(NCc2ccc(-c3cccc(S(=O)(=O)NCCc4ccccn4)c3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is HGZDIVSLWAHRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S.C2HF3O2/c1-30-17-13-25(14-18-30)28-20-21-8-10-22(11-9-21)23-5-4-7-26(19-23)33(31,32)29-16-12-24-6-2-3-15-27-24;3-2(4,5)1(6)7/h2-11,15,19,25,28-29H,12-14,16-18,20H2,1H3;(H,6,7).
What are the key properties of 3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 578.66 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44523718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).