5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid

C26H35F3N4O5S — CID 146062562

IUPAC5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N4O3S.C2HF3O2/c1-5-12-26-23(29)21-17-19(8-11-22(21)28-15-13-25-14-16-28)27-32(30,31)20-9-6-18(7-10-20)24(2,3)4;3-2(4,5)1(6)7/h6-11,17,25,27H,5,12-16H2,1-4H3,(H,26,29);(H,6,7)
InChIKeyKCCHBRZZGXJARL-UHFFFAOYSA-N
MW572.65 g/mol
LogP3.97
Rot. Bonds7

About 5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid

5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146062562) has the molecular formula C26H35F3N4O5S and a molecular weight of 572.65 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146062562
Molecular FormulaC26H35F3N4O5S
Molecular Weight572.65 g/mol
Exact Mass572.23
IUPAC Name5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N4O3S.C2HF3O2/c1-5-12-26-23(29)21-17-19(8-11-22(21)28-15-13-25-14-16-28)27-32(30,31)20-9-6-18(7-10-20)24(2,3)4;3-2(4,5)1(6)7/h6-11,17,25,27H,5,12-16H2,1-4H3,(H,26,29);(H,6,7)
InChIKeyKCCHBRZZGXJARL-UHFFFAOYSA-N
XLogP3.97
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 53.97
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

5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062449
N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 92880534
N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062526
5-[(4-bromophenyl)sulfonylamino]-N-ethyl-2-piperazin-1-ylbenzamide
CID 46379559
N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062506
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
5-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide
CID 46379661
N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 163337370
5-(benzenesulfonamido)-N-benzyl-2-piperazin-1-ylbenzamide
CID 50822911
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059425
N-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062610
3-[(3-chloro-4-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059433

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid (CID 146062562) is 5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid is CCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KCCHBRZZGXJARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S.C2HF3O2/c1-5-12-26-23(29)21-17-19(8-11-22(21)28-15-13-25-14-16-28)27-32(30,31)20-9-6-18(7-10-20)24(2,3)4;3-2(4,5)1(6)7/h6-11,17,25,27H,5,12-16H2,1-4H3,(H,26,29);(H,6,7).
What are the key properties of 5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 572.65 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).