3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C22H26ClF3N4O5S — CID 146059408

IUPAC3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C)c(Cl)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25ClN4O3S.C2HF3O2/c1-3-23-20(26)15-5-7-19(25-10-8-22-9-11-25)18(12-15)24-29(27,28)16-6-4-14(2)17(21)13-16;3-2(4,5)1(6)7/h4-7,12-13,22,24H,3,8-11H2,1-2H3,(H,23,26);(H,6,7)
InChIKeyHGBORGAHVJWMGB-UHFFFAOYSA-N
MW550.99 g/mol
LogP3.24
Rot. Bonds6

About 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059408) has the molecular formula C22H26ClF3N4O5S and a molecular weight of 550.99 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059408
Molecular FormulaC22H26ClF3N4O5S
Molecular Weight550.99 g/mol
Exact Mass550.13
IUPAC Name3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C)c(Cl)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25ClN4O3S.C2HF3O2/c1-3-23-20(26)15-5-7-19(25-10-8-22-9-11-25)18(12-15)24-29(27,28)16-6-4-14(2)17(21)13-16;3-2(4,5)1(6)7/h4-7,12-13,22,24H,3,8-11H2,1-2H3,(H,23,26);(H,6,7)
InChIKeyHGBORGAHVJWMGB-UHFFFAOYSA-N
XLogP3.24
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.99
LogP ≤ 53.24
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-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059482
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide
CID 46333711
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide
CID 92872241
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059430
N-ethyl-4-piperazin-1-yl-3-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
CID 46333701
N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059356
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059425
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-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059408) is 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is CCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C)c(Cl)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HGBORGAHVJWMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S.C2HF3O2/c1-3-23-20(26)15-5-7-19(25-10-8-22-9-11-25)18(12-15)24-29(27,28)16-6-4-14(2)17(21)13-16;3-2(4,5)1(6)7/h4-7,12-13,22,24H,3,8-11H2,1-2H3,(H,23,26);(H,6,7).
What are the key properties of 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 550.99 g/mol, XLogP of 3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).