1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine

C18H21FN2O2S — CID 764400

IUPAC1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C18H21FN2O2S/c1-15-5-7-18(8-6-15)24(22,23)21-11-9-20(10-12-21)14-16-3-2-4-17(19)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyNIEPMCZJVBAOSR-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.64
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine

1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine (PubChem CID 764400) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
PubChem CID764400
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C18H21FN2O2S/c1-15-5-7-18(8-6-15)24(22,23)21-11-9-20(10-12-21)14-16-3-2-4-17(19)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyNIEPMCZJVBAOSR-UHFFFAOYSA-N
XLogP2.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine (CID 764400) is 1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
The InChIKey is NIEPMCZJVBAOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-15-5-7-18(8-6-15)24(22,23)21-11-9-20(10-12-21)14-16-3-2-4-17(19)13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine has a molecular weight of 348.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 764400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).