1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol

C21H20F2N2O3S — CID 2507600

IUPAC1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol
SMILESO=S(=O)(c1c(F)cccc1F)N1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C21H20F2N2O3S/c22-18-6-3-7-19(23)21(18)29(27,28)25-12-10-24(11-13-25)14-17-16-5-2-1-4-15(16)8-9-20(17)26/h1-9,26H,10-14H2
InChIKeyPLJQDTKWUCMTRX-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.33
Rot. Bonds4

About 1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol

1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol (PubChem CID 2507600) has the molecular formula C21H20F2N2O3S and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol
PubChem CID2507600
Molecular FormulaC21H20F2N2O3S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol
SMILESO=S(=O)(c1c(F)cccc1F)N1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C21H20F2N2O3S/c22-18-6-3-7-19(23)21(18)29(27,28)25-12-10-24(11-13-25)14-17-16-5-2-1-4-15(16)8-9-20(17)26/h1-9,26H,10-14H2
InChIKeyPLJQDTKWUCMTRX-UHFFFAOYSA-N
XLogP3.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.33
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

1-(2,6-difluorophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 3698955
1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 23878911
1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]naphthalen-2-ol
CID 2845612
(1S)-1-cyclopropyl-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 97039287
8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline
CID 46405422
[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 26026735
1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 9325307
2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 31252685
1-(2,6-difluorophenyl)sulfonyl-4-[(2,5-dimethylphenyl)methyl]piperazine
CID 56777767
1-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 2213235
3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 60570904
1-(2,6-difluorophenyl)sulfonyl-4-[(3-propan-2-yloxyphenyl)methyl]piperazine
CID 55831490

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol?
The IUPAC name of 1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol (CID 2507600) is 1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol?
The canonical SMILES for 1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol is O=S(=O)(c1c(F)cccc1F)N1CCN(Cc2c(O)ccc3ccccc23)CC1.
What is the InChIKey of 1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol?
The InChIKey is PLJQDTKWUCMTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3S/c22-18-6-3-7-19(23)21(18)29(27,28)25-12-10-24(11-13-25)14-17-16-5-2-1-4-15(16)8-9-20(17)26/h1-9,26H,10-14H2.
What are the key properties of 1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol?
1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol has a molecular weight of 418.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]naphthalen-2-ol is sourced from PubChem (CID 2507600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).