2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide

C17H26F2N3O3S+ — CID 8771343

IUPAC2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H25F2N3O3S/c1-13(2)5-6-20-17(23)12-21-7-9-22(10-8-21)26(24,25)16-4-3-14(18)11-15(16)19/h3-4,11,13H,5-10,12H2,1-2H3,(H,20,23)/p+1
InChIKeyGKJMUFXAVDDZCI-UHFFFAOYSA-O
MW390.48 g/mol
LogP0.02
Rot. Bonds7

About 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide

2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide (PubChem CID 8771343) has the molecular formula C17H26F2N3O3S+ and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
PubChem CID8771343
Molecular FormulaC17H26F2N3O3S+
Molecular Weight390.48 g/mol
Exact Mass390.17
IUPAC Name2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H25F2N3O3S/c1-13(2)5-6-20-17(23)12-21-7-9-22(10-8-21)26(24,25)16-4-3-14(18)11-15(16)19/h3-4,11,13H,5-10,12H2,1-2H3,(H,20,23)/p+1
InChIKeyGKJMUFXAVDDZCI-UHFFFAOYSA-O
XLogP0.02
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 9443868
N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443914
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylphenyl)acetamide
CID 8771301
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8747980
2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide
CID 8797288
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8796891
(2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide
CID 8797317
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8744691
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8690303
N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742721
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8771508

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide (CID 8771343) is 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is GKJMUFXAVDDZCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25F2N3O3S/c1-13(2)5-6-20-17(23)12-21-7-9-22(10-8-21)26(24,25)16-4-3-14(18)11-15(16)19/h3-4,11,13H,5-10,12H2,1-2H3,(H,20,23)/p+1.
What are the key properties of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide?
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 390.48 g/mol, XLogP of 0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 8771343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).