[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone

C27H29FN4O4S — CID 25163894

IUPAC[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C27H29FN4O4S/c28-22-8-10-23(11-9-22)29-16-18-32(19-17-29)37(35,36)24-5-3-4-21(20-24)27(34)31-14-12-30(13-15-31)25-6-1-2-7-26(25)33/h1-11,20,33H,12-19H2
InChIKeyZYLBQUJDJLPUEH-UHFFFAOYSA-N
MW524.62 g/mol
LogP3.00
Rot. Bonds5

About [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone

[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone (PubChem CID 25163894) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
PubChem CID25163894
Molecular FormulaC27H29FN4O4S
Molecular Weight524.62 g/mol
Exact Mass524.19
IUPAC Name[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C27H29FN4O4S/c28-22-8-10-23(11-9-22)29-16-18-32(19-17-29)37(35,36)24-5-3-4-21(20-24)27(34)31-14-12-30(13-15-31)25-6-1-2-7-26(25)33/h1-11,20,33H,12-19H2
InChIKeyZYLBQUJDJLPUEH-UHFFFAOYSA-N
XLogP3.00
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone (CID 25163894) is [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone is O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
The InChIKey is ZYLBQUJDJLPUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4S/c28-22-8-10-23(11-9-22)29-16-18-32(19-17-29)37(35,36)24-5-3-4-21(20-24)27(34)31-14-12-30(13-15-31)25-6-1-2-7-26(25)33/h1-11,20,33H,12-19H2.
What are the key properties of [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone has a molecular weight of 524.62 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 25163894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).