N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C21H32F3N3O5S — CID 146071389

IUPACN-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(CC(=O)N1CCNCC1)S(=O)(=O)c1cc(C)c(C)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O3S.C2HF3O2/c1-5-6-9-22(14-19(23)21-10-7-20-8-11-21)26(24,25)18-13-16(3)15(2)12-17(18)4;3-2(4,5)1(6)7/h12-13,20H,5-11,14H2,1-4H3;(H,6,7)
InChIKeySALWTYWMGVYGKF-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.47
Rot. Bonds7

About N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146071389) has the molecular formula C21H32F3N3O5S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146071389
Molecular FormulaC21H32F3N3O5S
Molecular Weight495.56 g/mol
Exact Mass495.20
IUPAC NameN-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(CC(=O)N1CCNCC1)S(=O)(=O)c1cc(C)c(C)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O3S.C2HF3O2/c1-5-6-9-22(14-19(23)21-10-7-20-8-11-21)26(24,25)18-13-16(3)15(2)12-17(18)4;3-2(4,5)1(6)7/h12-13,20H,5-11,14H2,1-4H3;(H,6,7)
InChIKeySALWTYWMGVYGKF-UHFFFAOYSA-N
XLogP2.47
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 146058787
N-butyl-2,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934409
N-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 163335914
2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788615
N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058681
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 146056567
2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-propylbenzenesulfonamide
CID 50788516
2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 92501993
2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056667
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788524
N-(3-methoxypropyl)-2,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788423

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146071389) is N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CCCCN(CC(=O)N1CCNCC1)S(=O)(=O)c1cc(C)c(C)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is SALWTYWMGVYGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S.C2HF3O2/c1-5-6-9-22(14-19(23)21-10-7-20-8-11-21)26(24,25)18-13-16(3)15(2)12-17(18)4;3-2(4,5)1(6)7/h12-13,20H,5-11,14H2,1-4H3;(H,6,7).
What are the key properties of N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 495.56 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146071389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).