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

C29H34F3N3O4S — CID 44523924

IUPACN-benzyl-2-methyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2cccc(CNC3CCN(C)CC3)c2)ccc1S(=O)(=O)NCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N3O2S.C2HF3O2/c1-21-17-25(11-12-27(21)33(31,32)29-20-22-7-4-3-5-8-22)24-10-6-9-23(18-24)19-28-26-13-15-30(2)16-14-26;3-2(4,5)1(6)7/h3-12,17-18,26,28-29H,13-16,19-20H2,1-2H3;(H,6,7)
InChIKeyVATWXXUPUZQDOY-UHFFFAOYSA-N
MW577.67 g/mol
LogP4.96
Rot. Bonds8

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

N-benzyl-2-methyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44523924) has the molecular formula C29H34F3N3O4S and a molecular weight of 577.67 g/mol. Its IUPAC name is N-benzyl-2-methyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-2-methyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44523924
Molecular FormulaC29H34F3N3O4S
Molecular Weight577.67 g/mol
Exact Mass577.22
IUPAC NameN-benzyl-2-methyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2cccc(CNC3CCN(C)CC3)c2)ccc1S(=O)(=O)NCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N3O2S.C2HF3O2/c1-21-17-25(11-12-27(21)33(31,32)29-20-22-7-4-3-5-8-22)24-10-6-9-23(18-24)19-28-26-13-15-30(2)16-14-26;3-2(4,5)1(6)7/h3-12,17-18,26,28-29H,13-16,19-20H2,1-2H3;(H,6,7)
InChIKeyVATWXXUPUZQDOY-UHFFFAOYSA-N
XLogP4.96
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.67
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-2-methyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 44523924) is N-benzyl-2-methyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-2-methyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-2-methyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1cc(-c2cccc(CNC3CCN(C)CC3)c2)ccc1S(=O)(=O)NCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-2-methyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is VATWXXUPUZQDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S.C2HF3O2/c1-21-17-25(11-12-27(21)33(31,32)29-20-22-7-4-3-5-8-22)24-10-6-9-23(18-24)19-28-26-13-15-30(2)16-14-26;3-2(4,5)1(6)7/h3-12,17-18,26,28-29H,13-16,19-20H2,1-2H3;(H,6,7).
What are the key properties of N-benzyl-2-methyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-benzyl-2-methyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.67 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44523924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).