2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol

C21H27FN2O3S — CID 2663725

IUPAC2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol
SMILESCc1cc(O)c(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1C(C)C
InChIInChI=1S/C21H27FN2O3S/c1-15(2)20-12-17(21(25)11-16(20)3)14-23-7-9-24(10-8-23)28(26,27)19-6-4-5-18(22)13-19/h4-6,11-13,15,25H,7-10,14H2,1-3H3
InChIKeyBBQODHVGXGCLLE-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.47
Rot. Bonds5

About 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol

2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol (PubChem CID 2663725) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol
PubChem CID2663725
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol
SMILESCc1cc(O)c(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1C(C)C
InChIInChI=1S/C21H27FN2O3S/c1-15(2)20-12-17(21(25)11-16(20)3)14-23-7-9-24(10-8-23)28(26,27)19-6-4-5-18(22)13-19/h4-6,11-13,15,25H,7-10,14H2,1-3H3
InChIKeyBBQODHVGXGCLLE-UHFFFAOYSA-N
XLogP3.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 97039313
propan-2-yl 2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetate
CID 26011512
1-(3-fluorophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine;hydrochloride
CID 163331829
2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 8966850
1-(3-fluorophenyl)sulfonyl-4-(naphthalen-2-ylmethyl)piperazine
CID 6734618
2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol
CID 27076001
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 46633054
3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8966713
(1R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248169
5-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 18155952
3-fluoro-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
CID 100653397
1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 22204940

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol?
The IUPAC name of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol (CID 2663725) is 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol?
The canonical SMILES for 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol is Cc1cc(O)c(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1C(C)C.
What is the InChIKey of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol?
The InChIKey is BBQODHVGXGCLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-15(2)20-12-17(21(25)11-16(20)3)14-23-7-9-24(10-8-23)28(26,27)19-6-4-5-18(22)13-19/h4-6,11-13,15,25H,7-10,14H2,1-3H3.
What are the key properties of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol?
2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol has a molecular weight of 406.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol is sourced from PubChem (CID 2663725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).