2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide

C16H26N3O3S+ — CID 8743707

IUPAC2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
SMILESCC[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H25N3O3S/c1-3-14(2)17-16(20)13-18-9-11-19(12-10-18)23(21,22)15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,17,20)/p+1/t14-/m1/s1
InChIKeyRJGJWBZCVKQTEO-CQSZACIVSA-O
MW340.47 g/mol
LogP-0.51
Rot. Bonds6

About 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide (PubChem CID 8743707) has the molecular formula C16H26N3O3S+ and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
PubChem CID8743707
Molecular FormulaC16H26N3O3S+
Molecular Weight340.47 g/mol
Exact Mass340.17
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
SMILESCC[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H25N3O3S/c1-3-14(2)17-16(20)13-18-9-11-19(12-10-18)23(21,22)15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,17,20)/p+1/t14-/m1/s1
InChIKeyRJGJWBZCVKQTEO-CQSZACIVSA-O
XLogP-0.51
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9023311
N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9289013
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
(2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide
CID 8692700
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8743501
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8743173
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8743426
N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9286849
N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692184
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8742992
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8757908

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide (CID 8743707) is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide is CC[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide?
The InChIKey is RJGJWBZCVKQTEO-CQSZACIVSA-O. The full InChI is InChI=1S/C16H25N3O3S/c1-3-14(2)17-16(20)13-18-9-11-19(12-10-18)23(21,22)15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,17,20)/p+1/t14-/m1/s1.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide?
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide has a molecular weight of 340.47 g/mol, XLogP of -0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide is sourced from PubChem (CID 8743707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).