N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C20H30F3N3O5S — CID 146056519

IUPACN-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(C(C)C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O3S.C2HF3O2/c1-4-21(12-9-18(22)20-13-10-19-11-14-20)25(23,24)17-7-5-16(6-8-17)15(2)3;3-2(4,5)1(6)7/h5-8,15,19H,4,9-14H2,1-3H3;(H,6,7)
InChIKeyQRSJSWPIRSKJPW-UHFFFAOYSA-N
MW481.54 g/mol
LogP2.28
Rot. Bonds7

About N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056519) has the molecular formula C20H30F3N3O5S and a molecular weight of 481.54 g/mol. Its IUPAC name is N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146056519
Molecular FormulaC20H30F3N3O5S
Molecular Weight481.54 g/mol
Exact Mass481.19
IUPAC NameN-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(C(C)C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O3S.C2HF3O2/c1-4-21(12-9-18(22)20-13-10-19-11-14-20)25(23,24)17-7-5-16(6-8-17)15(2)3;3-2(4,5)1(6)7/h5-8,15,19H,4,9-14H2,1-3H3;(H,6,7)
InChIKeyQRSJSWPIRSKJPW-UHFFFAOYSA-N
XLogP2.28
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058667
4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056610
N-ethyl-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775995
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056500
4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056670
4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056549
N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056699
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056747
N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058832
N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061729
3,4-dimethoxy-N-(3-methylbutyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056451
N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50775970

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056519) is N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(C(C)C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is QRSJSWPIRSKJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S.C2HF3O2/c1-4-21(12-9-18(22)20-13-10-19-11-14-20)25(23,24)17-7-5-16(6-8-17)15(2)3;3-2(4,5)1(6)7/h5-8,15,19H,4,9-14H2,1-3H3;(H,6,7).
What are the key properties of N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 481.54 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).