4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C24H38F3N3O5S — CID 146056500

IUPAC4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(CC(C)C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H37N3O3S.C2HF3O2/c1-4-5-6-14-25(15-11-22(26)24-16-12-23-13-17-24)29(27,28)21-9-7-20(8-10-21)18-19(2)3;3-2(4,5)1(6)7/h7-10,19,23H,4-6,11-18H2,1-3H3;(H,6,7)
InChIKeyXWUZAHXFRZPKEH-UHFFFAOYSA-N
MW537.65 g/mol
LogP3.52
Rot. Bonds11

About 4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid

4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056500) has the molecular formula C24H38F3N3O5S and a molecular weight of 537.65 g/mol. Its IUPAC name is 4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146056500
Molecular FormulaC24H38F3N3O5S
Molecular Weight537.65 g/mol
Exact Mass537.25
IUPAC Name4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(CC(C)C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H37N3O3S.C2HF3O2/c1-4-5-6-14-25(15-11-22(26)24-16-12-23-13-17-24)29(27,28)21-9-7-20(8-10-21)18-19(2)3;3-2(4,5)1(6)7/h7-10,19,23H,4-6,11-18H2,1-3H3;(H,6,7)
InChIKeyXWUZAHXFRZPKEH-UHFFFAOYSA-N
XLogP3.52
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056747
N-ethyl-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775995
4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056610
N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056699
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146065370
N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056519
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058842
4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056549
4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056670
N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056695
N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50775970
3,4-dimethoxy-N-(3-methylbutyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056451

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056500) is 4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CCCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(CC(C)C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is XWUZAHXFRZPKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3S.C2HF3O2/c1-4-5-6-14-25(15-11-22(26)24-16-12-23-13-17-24)29(27,28)21-9-7-20(8-10-21)18-19(2)3;3-2(4,5)1(6)7/h7-10,19,23H,4-6,11-18H2,1-3H3;(H,6,7).
What are the key properties of 4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 537.65 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).