N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C16H25FN3O3S+ — CID 9023311

IUPACN-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C16H24FN3O3S/c1-3-13(2)18-16(21)12-19-7-9-20(10-8-19)24(22,23)15-6-4-5-14(17)11-15/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,18,21)/p+1/t13-/m1/s1
InChIKeyGVWAQJDUEOAELO-CYBMUJFWSA-O
MW358.46 g/mol
LogP-0.37
Rot. Bonds6

About N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 9023311) has the molecular formula C16H25FN3O3S+ and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID9023311
Molecular FormulaC16H25FN3O3S+
Molecular Weight358.46 g/mol
Exact Mass358.16
IUPAC NameN-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C16H24FN3O3S/c1-3-13(2)18-16(21)12-19-7-9-20(10-8-19)24(22,23)15-6-4-5-14(17)11-15/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,18,21)/p+1/t13-/m1/s1
InChIKeyGVWAQJDUEOAELO-CYBMUJFWSA-O
XLogP-0.37
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
N-(ethylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8966342
N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748463
2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 8966849
N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9289013
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8757908
N-butan-2-yl-2-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 46572180
N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9286849
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8748312
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 9443872
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 9023311) is N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is CC[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is GVWAQJDUEOAELO-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H24FN3O3S/c1-3-13(2)18-16(21)12-19-7-9-20(10-8-19)24(22,23)15-6-4-5-14(17)11-15/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,18,21)/p+1/t13-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 358.46 g/mol, XLogP of -0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9023311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).