4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol

C17H21N2O4S+ — CID 4298033

IUPAC4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C17H20N2O4S/c1-23-16-6-8-17(9-7-16)24(21,22)19-12-10-18(11-13-19)14-2-4-15(20)5-3-14/h2-9,20H,10-13H2,1H3/p+1
InChIKeyCKFOAAUBZOLFPN-UHFFFAOYSA-O
MW349.43 g/mol
LogP0.62
Rot. Bonds4

About 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol

4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol (PubChem CID 4298033) has the molecular formula C17H21N2O4S+ and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol
PubChem CID4298033
Molecular FormulaC17H21N2O4S+
Molecular Weight349.43 g/mol
Exact Mass349.12
IUPAC Name4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C17H20N2O4S/c1-23-16-6-8-17(9-7-16)24(21,22)19-12-10-18(11-13-19)14-2-4-15(20)5-3-14/h2-9,20H,10-13H2,1H3/p+1
InChIKeyCKFOAAUBZOLFPN-UHFFFAOYSA-O
XLogP0.62
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4059396
4-[2-hydroxy-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propoxy]phenol
CID 68846257
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
(2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol
CID 9322006
ethene;1-(4-methoxyphenyl)sulfonylpiperidin-4-one
CID 67569957
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17191308
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methylpiperidine
CID 66486087

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol?
The IUPAC name of 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol (CID 4298033) is 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol?
The canonical SMILES for 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol is COc1ccc(S(=O)(=O)N2CC[NH+](c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol?
The InChIKey is CKFOAAUBZOLFPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N2O4S/c1-23-16-6-8-17(9-7-16)24(21,22)19-12-10-18(11-13-19)14-2-4-15(20)5-3-14/h2-9,20H,10-13H2,1H3/p+1.
What are the key properties of 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol?
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol has a molecular weight of 349.43 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol is sourced from PubChem (CID 4298033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).