2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone

C25H26N2O4S — CID 11247936

IUPAC2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone
SMILESO=C(CN1CCN(S(=O)(=O)Cc2ccc(Oc3ccccc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H26N2O4S/c28-25(22-7-3-1-4-8-22)19-26-15-17-27(18-16-26)32(29,30)20-21-11-13-24(14-12-21)31-23-9-5-2-6-10-23/h1-14H,15-20H2
InChIKeyMLWHZCXQKUXLQX-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.81
Rot. Bonds8

About 2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone

2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone (PubChem CID 11247936) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone
PubChem CID11247936
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone
SMILESO=C(CN1CCN(S(=O)(=O)Cc2ccc(Oc3ccccc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H26N2O4S/c28-25(22-7-3-1-4-8-22)19-26-15-17-27(18-16-26)32(29,30)20-21-11-13-24(14-12-21)31-23-9-5-2-6-10-23/h1-14H,15-20H2
InChIKeyMLWHZCXQKUXLQX-UHFFFAOYSA-N
XLogP3.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone (CID 11247936) is 2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone is O=C(CN1CCN(S(=O)(=O)Cc2ccc(Oc3ccccc3)cc2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone?
The InChIKey is MLWHZCXQKUXLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c28-25(22-7-3-1-4-8-22)19-26-15-17-27(18-16-26)32(29,30)20-21-11-13-24(14-12-21)31-23-9-5-2-6-10-23/h1-14H,15-20H2.
What are the key properties of 2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone?
2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone has a molecular weight of 450.56 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-phenoxyphenyl)methylsulfonyl]piperazin-1-yl]-1-phenylethanone is sourced from PubChem (CID 11247936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).