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

C18H27F3N3O3S+ — CID 8689381

IUPACN-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCCCCNC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H26F3N3O3S/c1-2-3-4-8-22-17(25)14-23-9-11-24(12-10-23)28(26,27)16-7-5-6-15(13-16)18(19,20)21/h5-7,13H,2-4,8-12,14H2,1H3,(H,22,25)/p+1
InChIKeyKQDFFYHMLXUCIH-UHFFFAOYSA-O
MW422.49 g/mol
LogP0.90
Rot. Bonds8

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

N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8689381) has the molecular formula C18H27F3N3O3S+ and a molecular weight of 422.49 g/mol. Its IUPAC name is N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8689381
Molecular FormulaC18H27F3N3O3S+
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC NameN-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCCCCNC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H26F3N3O3S/c1-2-3-4-8-22-17(25)14-23-9-11-24(12-10-23)28(26,27)16-7-5-6-15(13-16)18(19,20)21/h5-7,13H,2-4,8-12,14H2,1H3,(H,22,25)/p+1
InChIKeyKQDFFYHMLXUCIH-UHFFFAOYSA-O
XLogP0.90
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide
CID 8692754
N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689367
N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748463
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748449
N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8789812
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 78780067
N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443914
N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 37307613
(2S)-N-propyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 9493354
1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 76710604
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyheptan-2-one
CID 58235410

Frequently Asked Questions

What is the IUPAC name of N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8689381) is N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is CCCCCNC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is KQDFFYHMLXUCIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26F3N3O3S/c1-2-3-4-8-22-17(25)14-23-9-11-24(12-10-23)28(26,27)16-7-5-6-15(13-16)18(19,20)21/h5-7,13H,2-4,8-12,14H2,1H3,(H,22,25)/p+1.
What are the key properties of N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 422.49 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8689381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).