2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol

C19H24FN2O3S+ — CID 2442648

IUPAC2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1C
InChIInChI=1S/C19H23FN2O3S/c1-14-11-16(18(23)12-15(14)2)13-21-7-9-22(10-8-21)26(24,25)19-6-4-3-5-17(19)20/h3-6,11-12,23H,7-10,13H2,1-2H3/p+1
InChIKeyXCOZXCLOBXBKNE-UHFFFAOYSA-O
MW379.48 g/mol
LogP1.24
Rot. Bonds4

About 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol

2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol (PubChem CID 2442648) has the molecular formula C19H24FN2O3S+ and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol
PubChem CID2442648
Molecular FormulaC19H24FN2O3S+
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1C
InChIInChI=1S/C19H23FN2O3S/c1-14-11-16(18(23)12-15(14)2)13-21-7-9-22(10-8-21)26(24,25)19-6-4-3-5-17(19)20/h3-6,11-12,23H,7-10,13H2,1-2H3/p+1
InChIKeyXCOZXCLOBXBKNE-UHFFFAOYSA-O
XLogP1.24
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8749202
1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 7028127
1-(2-fluorophenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium
CID 8749090
6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol
CID 7911223
methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 8749181
1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8749372
5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol
CID 2502899
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8690303
N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide
CID 2471437
1-[(2-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazin-1-ium
CID 9391389
2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
CID 8771546
1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol
CID 4144611

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol?
The IUPAC name of 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol (CID 2442648) is 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol?
The canonical SMILES for 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol is Cc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1C.
What is the InChIKey of 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol?
The InChIKey is XCOZXCLOBXBKNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23FN2O3S/c1-14-11-16(18(23)12-15(14)2)13-21-7-9-22(10-8-21)26(24,25)19-6-4-3-5-17(19)20/h3-6,11-12,23H,7-10,13H2,1-2H3/p+1.
What are the key properties of 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol?
2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol has a molecular weight of 379.48 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol is sourced from PubChem (CID 2442648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).