N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C18H26F3N3O5S — CID 146058681

IUPACN-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC(=O)N1CCNCC1)S(=O)(=O)c1cc(C)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-4-19(12-16(20)18-9-7-17-8-10-18)23(21,22)15-11-13(2)5-6-14(15)3;3-2(4,5)1(6)7/h5-6,11,17H,4,7-10,12H2,1-3H3;(H,6,7)
InChIKeyFWWUBDDWUXJERM-UHFFFAOYSA-N
MW453.48 g/mol
LogP1.38
Rot. Bonds5

About N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146058681) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146058681
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC NameN-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC(=O)N1CCNCC1)S(=O)(=O)c1cc(C)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-4-19(12-16(20)18-9-7-17-8-10-18)23(21,22)15-11-13(2)5-6-14(15)3;3-2(4,5)1(6)7/h5-6,11,17H,4,7-10,12H2,1-3H3;(H,6,7)
InChIKeyFWWUBDDWUXJERM-UHFFFAOYSA-N
XLogP1.38
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056667
2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-propylbenzenesulfonamide
CID 50788516
N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146071389
2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056559
2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056640
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 146058787
2,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788465
N-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155881885
N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056537
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 94078464
N-butyl-2,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934409
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 146065521

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146058681) is N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CCN(CC(=O)N1CCNCC1)S(=O)(=O)c1cc(C)ccc1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is FWWUBDDWUXJERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-4-19(12-16(20)18-9-7-17-8-10-18)23(21,22)15-11-13(2)5-6-14(15)3;3-2(4,5)1(6)7/h5-6,11,17H,4,7-10,12H2,1-3H3;(H,6,7).
What are the key properties of N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).