2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide

C17H26F2N3O3S+ — CID 8796891

IUPAC2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H25F2N3O3S/c1-12(2)13(3)20-17(23)11-21-6-8-22(9-7-21)26(24,25)16-10-14(18)4-5-15(16)19/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,20,23)/p+1/t13-/m0/s1
InChIKeyYQHNQOFIAVKALV-ZDUSSCGKSA-O
MW390.48 g/mol
LogP0.01
Rot. Bonds6

About 2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide

2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide (PubChem CID 8796891) has the molecular formula C17H26F2N3O3S+ and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
PubChem CID8796891
Molecular FormulaC17H26F2N3O3S+
Molecular Weight390.48 g/mol
Exact Mass390.17
IUPAC Name2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H25F2N3O3S/c1-12(2)13(3)20-17(23)11-21-6-8-22(9-7-21)26(24,25)16-10-14(18)4-5-15(16)19/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,20,23)/p+1/t13-/m0/s1
InChIKeyYQHNQOFIAVKALV-ZDUSSCGKSA-O
XLogP0.01
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide
CID 8797317
2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide
CID 8797288
N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8553535
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8771343
N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8678549
N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9023311
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8796871
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 55411010
4-fluoro-N-[(2S)-3-methylbutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 51881548
N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2507952
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylphenyl)acetamide
CID 8771301
N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 5181353

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide (CID 8796891) is 2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide is CC(C)[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The InChIKey is YQHNQOFIAVKALV-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H25F2N3O3S/c1-12(2)13(3)20-17(23)11-21-6-8-22(9-7-21)26(24,25)16-10-14(18)4-5-15(16)19/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,20,23)/p+1/t13-/m0/s1.
What are the key properties of 2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide has a molecular weight of 390.48 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 8796891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).