N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C17H25N4O3S+ — CID 9286849

IUPACN-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C17H24N4O3S/c1-3-14(2)19-17(22)13-20-8-10-21(11-9-20)25(23,24)16-7-5-4-6-15(16)12-18/h4-7,14H,3,8-11,13H2,1-2H3,(H,19,22)/p+1/t14-/m0/s1
InChIKeyZXRYLTZSYDESMC-AWEZNQCLSA-O
MW365.48 g/mol
LogP-0.64
Rot. Bonds6

About N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 9286849) has the molecular formula C17H25N4O3S+ and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID9286849
Molecular FormulaC17H25N4O3S+
Molecular Weight365.48 g/mol
Exact Mass365.16
IUPAC NameN-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C17H24N4O3S/c1-3-14(2)19-17(22)13-20-8-10-21(11-9-20)25(23,24)16-7-5-4-6-15(16)12-18/h4-7,14H,3,8-11,13H2,1-2H3,(H,19,22)/p+1/t14-/m0/s1
InChIKeyZXRYLTZSYDESMC-AWEZNQCLSA-O
XLogP-0.64
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7998629
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8694004
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9286763
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9286826
N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8687831
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8559474
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-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 9223695

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 9286849) is N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is CC[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is ZXRYLTZSYDESMC-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H24N4O3S/c1-3-14(2)19-17(22)13-20-8-10-21(11-9-20)25(23,24)16-7-5-4-6-15(16)12-18/h4-7,14H,3,8-11,13H2,1-2H3,(H,19,22)/p+1/t14-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 365.48 g/mol, XLogP of -0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9286849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).