4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid

C25H33F3N4O5S — CID 146059430

IUPAC4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cc(C)c(C)cc2C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O3S.C2HF3O2/c1-5-8-25-23(28)19-6-7-21(27-11-9-24-10-12-27)20(15-19)26-31(29,30)22-14-17(3)16(2)13-18(22)4;3-2(4,5)1(6)7/h6-7,13-15,24,26H,5,8-12H2,1-4H3,(H,25,28);(H,6,7)
InChIKeyQCEFFLIJZZVAIU-UHFFFAOYSA-N
MW558.62 g/mol
LogP3.60
Rot. Bonds7

About 4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid

4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059430) has the molecular formula C25H33F3N4O5S and a molecular weight of 558.62 g/mol. Its IUPAC name is 4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
PubChem CID146059430
Molecular FormulaC25H33F3N4O5S
Molecular Weight558.62 g/mol
Exact Mass558.21
IUPAC Name4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cc(C)c(C)cc2C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O3S.C2HF3O2/c1-5-8-25-23(28)19-6-7-21(27-11-9-24-10-12-27)20(15-19)26-31(29,30)22-14-17(3)16(2)13-18(22)4;3-2(4,5)1(6)7/h6-7,13-15,24,26H,5,8-12H2,1-4H3,(H,25,28);(H,6,7)
InChIKeyQCEFFLIJZZVAIU-UHFFFAOYSA-N
XLogP3.60
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 46333735
N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059478
3-[(3-chloro-4-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059433
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059425
3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059418
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059374
N-butyl-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059016
N-(oxolan-2-ylmethyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 46333531
3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide
CID 46333732

Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid (CID 146059430) is 4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid is CCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cc(C)c(C)cc2C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is QCEFFLIJZZVAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S.C2HF3O2/c1-5-8-25-23(28)19-6-7-21(27-11-9-24-10-12-27)20(15-19)26-31(29,30)22-14-17(3)16(2)13-18(22)4;3-2(4,5)1(6)7/h6-7,13-15,24,26H,5,8-12H2,1-4H3,(H,25,28);(H,6,7).
What are the key properties of 4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid?
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 558.62 g/mol, XLogP of 3.60, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).