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

C25H33F3N4O5S — CID 146062526

IUPACN-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(N3CCNCC3)c(C(=O)NC(C)CC)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O3S.C2HF3O2/c1-4-17(3)25-23(28)21-16-19(8-11-22(21)27-14-12-24-13-15-27)26-31(29,30)20-9-6-18(5-2)7-10-20;3-2(4,5)1(6)7/h6-11,16-17,24,26H,4-5,12-15H2,1-3H3,(H,25,28);(H,6,7)
InChIKeyAYFHJRRXNHUTIW-UHFFFAOYSA-N
MW558.62 g/mol
LogP3.62
Rot. Bonds8

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

N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146062526) has the molecular formula C25H33F3N4O5S and a molecular weight of 558.62 g/mol. Its IUPAC name is N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146062526
Molecular FormulaC25H33F3N4O5S
Molecular Weight558.62 g/mol
Exact Mass558.21
IUPAC NameN-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(N3CCNCC3)c(C(=O)NC(C)CC)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O3S.C2HF3O2/c1-4-17(3)25-23(28)21-16-19(8-11-22(21)27-14-12-24-13-15-27)26-31(29,30)20-9-6-18(5-2)7-10-20;3-2(4,5)1(6)7/h6-11,16-17,24,26H,4-5,12-15H2,1-3H3,(H,25,28);(H,6,7)
InChIKeyAYFHJRRXNHUTIW-UHFFFAOYSA-N
XLogP3.62
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide
CID 46379635
N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 163337370
N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 92880534
N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 50822883
N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 146062723
5-[(4-fluorophenyl)sulfonylamino]-2-piperazin-1-yl-N-propan-2-ylbenzamide
CID 20972171
5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146062562
N-[(2R)-butan-2-yl]-2-piperazin-1-yl-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 92880535
5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062449
N-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 92895458
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
N-[(2R)-butan-2-yl]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 95086227

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146062526) is N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is CCc1ccc(S(=O)(=O)Nc2ccc(N3CCNCC3)c(C(=O)NC(C)CC)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is AYFHJRRXNHUTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S.C2HF3O2/c1-4-17(3)25-23(28)21-16-19(8-11-22(21)27-14-12-24-13-15-27)26-31(29,30)20-9-6-18(5-2)7-10-20;3-2(4,5)1(6)7/h6-11,16-17,24,26H,4-5,12-15H2,1-3H3,(H,25,28);(H,6,7).
What are the key properties of N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 558.62 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).