1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone

C20H31N2O6S+ — CID 9449994

IUPAC1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COC[C@@H]3CCCO3)CC2)cc1
InChIInChI=1S/C20H30N2O6S/c1-16(23)17-4-6-20(7-5-17)29(25,26)22-10-8-21(9-11-22)13-18(24)14-27-15-19-3-2-12-28-19/h4-7,18-19,24H,2-3,8-15H2,1H3/p+1/t18-,19-/m0/s1
InChIKeyXQUXJEYBYQCZFO-OALUTQOASA-O
MW427.54 g/mol
LogP-0.67
Rot. Bonds9

About 1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone (PubChem CID 9449994) has the molecular formula C20H31N2O6S+ and a molecular weight of 427.54 g/mol. Its IUPAC name is 1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
PubChem CID9449994
Molecular FormulaC20H31N2O6S+
Molecular Weight427.54 g/mol
Exact Mass427.19
IUPAC Name1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COC[C@@H]3CCCO3)CC2)cc1
InChIInChI=1S/C20H30N2O6S/c1-16(23)17-4-6-20(7-5-17)29(25,26)22-10-8-21(9-11-22)13-18(24)14-27-15-19-3-2-12-28-19/h4-7,18-19,24H,2-3,8-15H2,1H3/p+1/t18-,19-/m0/s1
InChIKeyXQUXJEYBYQCZFO-OALUTQOASA-O
XLogP-0.67
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
CID 2093327
(2R)-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
CID 32784952
4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7436349
oxolan-2-ylmethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 3396448
3-(oxolan-2-ylmethoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55753164
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8691035
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 55754467
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide
CID 9337827
(2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol
CID 9322006
1-(4-acetylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)piperidine-4-carboxamide
CID 55613338
oxolan-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557079
4-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]sulfonylmorpholine
CID 9333066

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone (CID 9449994) is 1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COC[C@@H]3CCCO3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
The InChIKey is XQUXJEYBYQCZFO-OALUTQOASA-O. The full InChI is InChI=1S/C20H30N2O6S/c1-16(23)17-4-6-20(7-5-17)29(25,26)22-10-8-21(9-11-22)13-18(24)14-27-15-19-3-2-12-28-19/h4-7,18-19,24H,2-3,8-15H2,1H3/p+1/t18-,19-/m0/s1.
What are the key properties of 1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone has a molecular weight of 427.54 g/mol, XLogP of -0.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 9449994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).