N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C25H33F3N4O7S — CID 146059332

IUPACN-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCC(C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O5S.C2HF3O2/c1-5-16(2)25-23(28)17-6-8-20(27-12-10-24-11-13-27)19(14-17)26-33(29,30)22-15-18(31-3)7-9-21(22)32-4;3-2(4,5)1(6)7/h6-9,14-16,24,26H,5,10-13H2,1-4H3,(H,25,28);(H,6,7)
InChIKeyGHEPWJOMPSSQBW-UHFFFAOYSA-N
MW590.62 g/mol
LogP3.08
Rot. Bonds9

About N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059332) has the molecular formula C25H33F3N4O7S and a molecular weight of 590.62 g/mol. Its IUPAC name is N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059332
Molecular FormulaC25H33F3N4O7S
Molecular Weight590.62 g/mol
Exact Mass590.20
IUPAC NameN-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCC(C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O5S.C2HF3O2/c1-5-16(2)25-23(28)17-6-8-20(27-12-10-24-11-13-27)19(14-17)26-33(29,30)22-15-18(31-3)7-9-21(22)32-4;3-2(4,5)1(6)7/h6-9,14-16,24,26H,5,10-13H2,1-4H3,(H,25,28);(H,6,7)
InChIKeyGHEPWJOMPSSQBW-UHFFFAOYSA-N
XLogP3.08
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.62
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059466
N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872300
N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872284
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059259
N-butan-2-yl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333644
N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872261
N-[(2S)-butan-2-yl]-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872260
N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059478
3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059374
5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062483
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059430
N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872291

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059332) is N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is CCC(C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is GHEPWJOMPSSQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S.C2HF3O2/c1-5-16(2)25-23(28)17-6-8-20(27-12-10-24-11-13-27)19(14-17)26-33(29,30)22-15-18(31-3)7-9-21(22)32-4;3-2(4,5)1(6)7/h6-9,14-16,24,26H,5,10-13H2,1-4H3,(H,25,28);(H,6,7).
What are the key properties of N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 590.62 g/mol, XLogP of 3.08, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).