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

C21H32F3N3O5S — CID 146058787

IUPAC2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCNCC2)CC(C)C)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O3S.C2HF3O2/c1-14(2)12-22(13-19(23)21-8-6-20-7-9-21)26(24,25)18-11-16(4)15(3)10-17(18)5;3-2(4,5)1(6)7/h10-11,14,20H,6-9,12-13H2,1-5H3;(H,6,7)
InChIKeyNTYUOXJXFPDOQB-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.32
Rot. Bonds6

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

2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 146058787) has the molecular formula C21H32F3N3O5S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID146058787
Molecular FormulaC21H32F3N3O5S
Molecular Weight495.56 g/mol
Exact Mass495.20
IUPAC Name2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCNCC2)CC(C)C)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O3S.C2HF3O2/c1-14(2)12-22(13-19(23)21-8-6-20-7-9-21)26(24,25)18-11-16(4)15(3)10-17(18)5;3-2(4,5)1(6)7/h10-11,14,20H,6-9,12-13H2,1-5H3;(H,6,7)
InChIKeyNTYUOXJXFPDOQB-UHFFFAOYSA-N
XLogP2.32
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146071389
2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788615
2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 92501993
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
2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056667
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 146056567
N-cyclopropyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 163335914
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058785
N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058681
2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056559
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788524
4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056670

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 146058787) is 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCNCC2)CC(C)C)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is NTYUOXJXFPDOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S.C2HF3O2/c1-14(2)12-22(13-19(23)21-8-6-20-7-9-21)26(24,25)18-11-16(4)15(3)10-17(18)5;3-2(4,5)1(6)7/h10-11,14,20H,6-9,12-13H2,1-5H3;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 495.56 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 146058787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).