N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid

C24H24F4N4O5S2 — CID 146059504

IUPACN-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccc1F)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cccs2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23FN4O3S2.C2HF3O2/c23-18-5-2-1-4-17(18)15-25-22(28)16-7-8-20(27-11-9-24-10-12-27)19(14-16)26-32(29,30)21-6-3-13-31-21;3-2(4,5)1(6)7/h1-8,13-14,24,26H,9-12,15H2,(H,25,28);(H,6,7)
InChIKeyCKJZTMNAUXGQGC-UHFFFAOYSA-N
MW588.61 g/mol
LogP3.66
Rot. Bonds7

About N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid

N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059504) has the molecular formula C24H24F4N4O5S2 and a molecular weight of 588.61 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146059504
Molecular FormulaC24H24F4N4O5S2
Molecular Weight588.61 g/mol
Exact Mass588.11
IUPAC NameN-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccc1F)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cccs2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23FN4O3S2.C2HF3O2/c23-18-5-2-1-4-17(18)15-25-22(28)16-7-8-20(27-11-9-24-10-12-27)19(14-16)26-32(29,30)21-6-3-13-31-21;3-2(4,5)1(6)7/h1-8,13-14,24,26H,9-12,15H2,(H,25,28);(H,6,7)
InChIKeyCKJZTMNAUXGQGC-UHFFFAOYSA-N
XLogP3.66
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide
CID 46333657
N-ethyl-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide
CID 46333696
3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059374
N-[2-(dimethylamino)ethyl]-N-ethyl-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
CID 146059051
N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
CID 146062492
N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059356
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide
CID 46333677
N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059306
N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059528
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059430

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid (CID 146059504) is N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccccc1F)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cccs2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is CKJZTMNAUXGQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S2.C2HF3O2/c23-18-5-2-1-4-17(18)15-25-22(28)16-7-8-20(27-11-9-24-10-12-27)19(14-16)26-32(29,30)21-6-3-13-31-21;3-2(4,5)1(6)7/h1-8,13-14,24,26H,9-12,15H2,(H,25,28);(H,6,7).
What are the key properties of N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid?
N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 588.61 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).