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

C28H32F3N3O4S — CID 44523694

IUPACN-benzyl-4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN1CCC(NCc2ccc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3O2S.C2HF3O2/c1-29-17-15-25(16-18-29)27-19-22-7-9-23(10-8-22)24-11-13-26(14-12-24)32(30,31)28-20-21-5-3-2-4-6-21;3-2(4,5)1(6)7/h2-14,25,27-28H,15-20H2,1H3;(H,6,7)
InChIKeyUGNIKIQAPSXVQG-UHFFFAOYSA-N
MW563.64 g/mol
LogP4.65
Rot. Bonds8

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

N-benzyl-4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44523694) has the molecular formula C28H32F3N3O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is N-benzyl-4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44523694
Molecular FormulaC28H32F3N3O4S
Molecular Weight563.64 g/mol
Exact Mass563.21
IUPAC NameN-benzyl-4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN1CCC(NCc2ccc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3O2S.C2HF3O2/c1-29-17-15-25(16-18-29)27-19-22-7-9-23(10-8-22)24-11-13-26(14-12-24)32(30,31)28-20-21-5-3-2-4-6-21;3-2(4,5)1(6)7/h2-14,25,27-28H,15-20H2,1H3;(H,6,7)
InChIKeyUGNIKIQAPSXVQG-UHFFFAOYSA-N
XLogP4.65
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.64
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 44523694) is N-benzyl-4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is CN1CCC(NCc2ccc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is UGNIKIQAPSXVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S.C2HF3O2/c1-29-17-15-25(16-18-29)27-19-22-7-9-23(10-8-22)24-11-13-26(14-12-24)32(30,31)28-20-21-5-3-2-4-6-21;3-2(4,5)1(6)7/h2-14,25,27-28H,15-20H2,1H3;(H,6,7).
What are the key properties of N-benzyl-4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-benzyl-4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 563.64 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44523694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).