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

C20H28F3N3O5S — CID 163335914

IUPACN-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCNCC2)C2CC2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3S.C2HF3O2/c1-13-10-15(3)17(11-14(13)2)25(23,24)21(16-4-5-16)12-18(22)20-8-6-19-7-9-20;3-2(4,5)1(6)7/h10-11,16,19H,4-9,12H2,1-3H3;(H,6,7)
InChIKeyOTBNWDXGIRIYQR-UHFFFAOYSA-N
MW479.52 g/mol
LogP1.83
Rot. Bonds5

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

N-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 163335914) has the molecular formula C20H28F3N3O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is N-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID163335914
Molecular FormulaC20H28F3N3O5S
Molecular Weight479.52 g/mol
Exact Mass479.17
IUPAC NameN-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCNCC2)C2CC2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3S.C2HF3O2/c1-13-10-15(3)17(11-14(13)2)25(23,24)21(16-4-5-16)12-18(22)20-8-6-19-7-9-20;3-2(4,5)1(6)7/h10-11,16,19H,4-9,12H2,1-3H3;(H,6,7)
InChIKeyOTBNWDXGIRIYQR-UHFFFAOYSA-N
XLogP1.83
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 146058787
N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146071389
N-(1-benzylpiperidin-4-yl)-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155881885
N-cyclopropyl-3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056430
N-cyclopentyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058585
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
N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056436
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
N-cyclopropyl-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775906
2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788615
4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056434

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 163335914) is N-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCNCC2)C2CC2)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is OTBNWDXGIRIYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.C2HF3O2/c1-13-10-15(3)17(11-14(13)2)25(23,24)21(16-4-5-16)12-18(22)20-8-6-19-7-9-20;3-2(4,5)1(6)7/h10-11,16,19H,4-9,12H2,1-3H3;(H,6,7).
What are the key properties of N-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 479.52 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163335914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).