(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate

C23H21FN2O4S — CID 18230397

IUPAC(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESO=C(Oc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C23H21FN2O4S/c24-19-9-11-21(12-10-19)30-23(27)18-5-4-8-22(17-18)31(28,29)26-15-13-25(14-16-26)20-6-2-1-3-7-20/h1-12,17H,13-16H2
InChIKeyMXQSLXPGRKJXGK-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.56
Rot. Bonds5

About (4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate

(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 18230397) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is (4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
PubChem CID18230397
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESO=C(Oc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C23H21FN2O4S/c24-19-9-11-21(12-10-19)30-23(27)18-5-4-8-22(17-18)31(28,29)26-15-13-25(14-16-26)20-6-2-1-3-7-20/h1-12,17H,13-16H2
InChIKeyMXQSLXPGRKJXGK-UHFFFAOYSA-N
XLogP3.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000094
propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000036
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 78773750
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
CID 113078504
N-ethyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 51156302
(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 8764211
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(2-methylphenyl)benzamide
CID 42991837
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(3-phenylpropyl)benzamide
CID 27647131
[2-(butan-2-ylamino)-2-oxoethyl] 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 42964897

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate (CID 18230397) is (4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate is O=C(Oc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of (4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is MXQSLXPGRKJXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c24-19-9-11-21(12-10-19)30-23(27)18-5-4-8-22(17-18)31(28,29)26-15-13-25(14-16-26)20-6-2-1-3-7-20/h1-12,17H,13-16H2.
What are the key properties of (4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 440.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 18230397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).