3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid

C22H26ClF3N4O5S — CID 146059410

IUPAC3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25ClN4O3S.C2HF3O2/c1-2-9-23-20(26)15-3-8-19(25-12-10-22-11-13-25)18(14-15)24-29(27,28)17-6-4-16(21)5-7-17;3-2(4,5)1(6)7/h3-8,14,22,24H,2,9-13H2,1H3,(H,23,26);(H,6,7)
InChIKeyGBHQTVUQMMESEH-UHFFFAOYSA-N
MW550.99 g/mol
LogP3.32
Rot. Bonds7

About 3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid

3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059410) has the molecular formula C22H26ClF3N4O5S and a molecular weight of 550.99 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059410
Molecular FormulaC22H26ClF3N4O5S
Molecular Weight550.99 g/mol
Exact Mass550.13
IUPAC Name3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25ClN4O3S.C2HF3O2/c1-2-9-23-20(26)15-3-8-19(25-12-10-22-11-13-25)18(14-15)24-29(27,28)17-6-4-16(21)5-7-17;3-2(4,5)1(6)7/h3-8,14,22,24H,2,9-13H2,1H3,(H,23,26);(H,6,7)
InChIKeyGBHQTVUQMMESEH-UHFFFAOYSA-N
XLogP3.32
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.99
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-chloro-4-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059433
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-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide
CID 46333732
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059430
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058952
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059482
3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide
CID 46333723
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide
CID 46333711
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid (CID 146059410) is 3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid is CCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is GBHQTVUQMMESEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S.C2HF3O2/c1-2-9-23-20(26)15-3-8-19(25-12-10-22-11-13-25)18(14-15)24-29(27,28)17-6-4-16(21)5-7-17;3-2(4,5)1(6)7/h3-8,14,22,24H,2,9-13H2,1H3,(H,23,26);(H,6,7).
What are the key properties of 3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 550.99 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).