3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C22H26F4N4O6S — CID 146059374

IUPAC3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccccc2F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25FN4O4S.C2HF3O2/c1-29-13-10-23-20(26)15-6-7-18(25-11-8-22-9-12-25)17(14-15)24-30(27,28)19-5-3-2-4-16(19)21;3-2(4,5)1(6)7/h2-7,14,22,24H,8-13H2,1H3,(H,23,26);(H,6,7)
InChIKeyLNOZSTBOHAQTQC-UHFFFAOYSA-N
MW550.53 g/mol
LogP2.05
Rot. Bonds8

About 3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059374) has the molecular formula C22H26F4N4O6S and a molecular weight of 550.53 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059374
Molecular FormulaC22H26F4N4O6S
Molecular Weight550.53 g/mol
Exact Mass550.15
IUPAC Name3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccccc2F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25FN4O4S.C2HF3O2/c1-29-13-10-23-20(26)15-6-7-18(25-11-8-22-9-12-25)17(14-15)24-30(27,28)19-5-3-2-4-16(19)21;3-2(4,5)1(6)7/h2-7,14,22,24H,8-13H2,1H3,(H,23,26);(H,6,7)
InChIKeyLNOZSTBOHAQTQC-UHFFFAOYSA-N
XLogP2.05
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide
CID 46333677
N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872284
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059430
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059259
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
CID 146059504
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059070
N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059478
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297
3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059466
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid
CID 146059146

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059374) is 3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is COCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccccc2F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is LNOZSTBOHAQTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O4S.C2HF3O2/c1-29-13-10-23-20(26)15-6-7-18(25-11-8-22-9-12-25)17(14-15)24-30(27,28)19-5-3-2-4-16(19)21;3-2(4,5)1(6)7/h2-7,14,22,24H,8-13H2,1H3,(H,23,26);(H,6,7).
What are the key properties of 3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 550.53 g/mol, XLogP of 2.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).