N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C17H26F3N3O6S2 — CID 146061729

IUPACN-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O4S2.C2HF3O2/c1-3-17(24(21,22)15-6-4-14(2)5-7-15)12-13-23(19,20)18-10-8-16-9-11-18;3-2(4,5)1(6)7/h4-7,16H,3,8-13H2,1-2H3;(H,6,7)
InChIKeyXAZKVLTUOOHLGC-UHFFFAOYSA-N
MW489.54 g/mol
LogP0.87
Rot. Bonds7

About N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146061729) has the molecular formula C17H26F3N3O6S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146061729
Molecular FormulaC17H26F3N3O6S2
Molecular Weight489.54 g/mol
Exact Mass489.12
IUPAC NameN-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O4S2.C2HF3O2/c1-3-17(24(21,22)15-6-4-14(2)5-7-15)12-13-23(19,20)18-10-8-16-9-11-18;3-2(4,5)1(6)7/h4-7,16H,3,8-13H2,1-2H3;(H,6,7)
InChIKeyXAZKVLTUOOHLGC-UHFFFAOYSA-N
XLogP0.87
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061770
4-bromo-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061723
4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056610
N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056519
N-cyclopentyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061526
N-ethyl-3-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061588
4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061694
4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 92503869
N-ethyl-N-(2-piperazin-1-ylsulfonylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 146065726
4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971322
4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971419
N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061525

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146061729) is N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CCN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is XAZKVLTUOOHLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S2.C2HF3O2/c1-3-17(24(21,22)15-6-4-14(2)5-7-15)12-13-23(19,20)18-10-8-16-9-11-18;3-2(4,5)1(6)7/h4-7,16H,3,8-13H2,1-2H3;(H,6,7).
What are the key properties of N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 489.54 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).