1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine

C21H26F2N2O3S — CID 56541960

IUPAC1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine
SMILESCOCCCS(=O)(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H26F2N2O3S/c1-28-15-2-16-29(26,27)25-13-11-24(12-14-25)21(17-3-7-19(22)8-4-17)18-5-9-20(23)10-6-18/h3-10,21H,2,11-16H2,1H3
InChIKeyOGVGJCDQVCTURL-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.04
Rot. Bonds8

About 1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine

1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine (PubChem CID 56541960) has the molecular formula C21H26F2N2O3S and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine
PubChem CID56541960
Molecular FormulaC21H26F2N2O3S
Molecular Weight424.51 g/mol
Exact Mass424.16
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine
SMILESCOCCCS(=O)(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H26F2N2O3S/c1-28-15-2-16-29(26,27)25-13-11-24(12-14-25)21(17-3-7-19(22)8-4-17)18-5-9-20(23)10-6-18/h3-10,21H,2,11-16H2,1H3
InChIKeyOGVGJCDQVCTURL-UHFFFAOYSA-N
XLogP3.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine (CID 56541960) is 1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine is COCCCS(=O)(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine?
The InChIKey is OGVGJCDQVCTURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O3S/c1-28-15-2-16-29(26,27)25-13-11-24(12-14-25)21(17-3-7-19(22)8-4-17)18-5-9-20(23)10-6-18/h3-10,21H,2,11-16H2,1H3.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine?
1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine has a molecular weight of 424.51 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-(3-methoxypropylsulfonyl)piperazine is sourced from PubChem (CID 56541960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).