N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide

C16H19F3N3O3S+ — CID 8689367

IUPACN-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESC#CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H18F3N3O3S/c1-2-6-20-15(23)12-21-7-9-22(10-8-21)26(24,25)14-5-3-4-13(11-14)16(17,18)19/h1,3-5,11H,6-10,12H2,(H,20,23)/p+1
InChIKeyLXTUTQBXOPZFPD-UHFFFAOYSA-O
MW390.41 g/mol
LogP-0.66
Rot. Bonds5

About N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide

N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8689367) has the molecular formula C16H19F3N3O3S+ and a molecular weight of 390.41 g/mol. Its IUPAC name is N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8689367
Molecular FormulaC16H19F3N3O3S+
Molecular Weight390.41 g/mol
Exact Mass390.11
IUPAC NameN-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESC#CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H18F3N3O3S/c1-2-6-20-15(23)12-21-7-9-22(10-8-21)26(24,25)14-5-3-4-13(11-14)16(17,18)19/h1,3-5,11H,6-10,12H2,(H,20,23)/p+1
InChIKeyLXTUTQBXOPZFPD-UHFFFAOYSA-O
XLogP-0.66
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689381
N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748463
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8688476
2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748449
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8690303
N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 37307613
N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443914
N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 40752351
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9365913
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
(2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 8512627

Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8689367) is N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is C#CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is LXTUTQBXOPZFPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18F3N3O3S/c1-2-6-20-15(23)12-21-7-9-22(10-8-21)26(24,25)14-5-3-4-13(11-14)16(17,18)19/h1,3-5,11H,6-10,12H2,(H,20,23)/p+1.
What are the key properties of N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 390.41 g/mol, XLogP of -0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8689367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).