2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

C28H32N2O2S — CID 90389514

IUPAC2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
SMILESO=C(CS(=O)C(c1ccccc1)c1ccccc1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C28H32N2O2S/c31-27(30-21-19-29(20-22-30)18-10-13-24-11-4-1-5-12-24)23-33(32)28(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-9,11-12,14-17,28H,10,13,18-23H2
InChIKeyXKMVRRAMCQYRRJ-UHFFFAOYSA-N
MW460.64 g/mol
LogP4.30
Rot. Bonds9

About 2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone (PubChem CID 90389514) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
PubChem CID90389514
Molecular FormulaC28H32N2O2S
Molecular Weight460.64 g/mol
Exact Mass460.22
IUPAC Name2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
SMILESO=C(CS(=O)C(c1ccccc1)c1ccccc1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C28H32N2O2S/c31-27(30-21-19-29(20-22-30)18-10-13-24-11-4-1-5-12-24)23-33(32)28(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-9,11-12,14-17,28H,10,13,18-23H2
InChIKeyXKMVRRAMCQYRRJ-UHFFFAOYSA-N
XLogP4.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone (CID 90389514) is 2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone is O=C(CS(=O)C(c1ccccc1)c1ccccc1)N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of 2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The InChIKey is XKMVRRAMCQYRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S/c31-27(30-21-19-29(20-22-30)18-10-13-24-11-4-1-5-12-24)23-33(32)28(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-9,11-12,14-17,28H,10,13,18-23H2.
What are the key properties of 2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone has a molecular weight of 460.64 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90389514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).