2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C21H28N3O4S+ — CID 8692224

IUPAC2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NC[C@H]1CCCO1
InChIInChI=1S/C21H27N3O4S/c25-21(22-15-19-6-3-13-28-19)16-23-9-11-24(12-10-23)29(26,27)20-8-7-17-4-1-2-5-18(17)14-20/h1-2,4-5,7-8,14,19H,3,6,9-13,15-16H2,(H,22,25)/p+1/t19-/m1/s1
InChIKeyUAUGIJFEKLCQAV-LJQANCHMSA-O
MW418.54 g/mol
LogP0.02
Rot. Bonds6

About 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 8692224) has the molecular formula C21H28N3O4S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID8692224
Molecular FormulaC21H28N3O4S+
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NC[C@H]1CCCO1
InChIInChI=1S/C21H27N3O4S/c25-21(22-15-19-6-3-13-28-19)16-23-9-11-24(12-10-23)29(26,27)20-8-7-17-4-1-2-5-18(17)14-20/h1-2,4-5,7-8,14,19H,3,6,9-13,15-16H2,(H,22,25)/p+1/t19-/m1/s1
InChIKeyUAUGIJFEKLCQAV-LJQANCHMSA-O
XLogP0.02
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8691035
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8599738
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8596786
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46294822
4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7436349
N-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8596788
2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8804598
2-naphthalen-2-yloxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 874788
2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7425655
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
CID 8692234
5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 40785086
3-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2963679

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 8692224) is 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is O=C(C[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NC[C@H]1CCCO1.
What is the InChIKey of 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is UAUGIJFEKLCQAV-LJQANCHMSA-O. The full InChI is InChI=1S/C21H27N3O4S/c25-21(22-15-19-6-3-13-28-19)16-23-9-11-24(12-10-23)29(26,27)20-8-7-17-4-1-2-5-18(17)14-20/h1-2,4-5,7-8,14,19H,3,6,9-13,15-16H2,(H,22,25)/p+1/t19-/m1/s1.
What are the key properties of 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 418.54 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 8692224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).