2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone

C25H32N2O3S — CID 23649306

IUPAC2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CS(=O)C(c1ccccc1)c1ccccc1)N1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C25H32N2O3S/c28-24(27-15-13-26(14-16-27)19-21-11-17-30-18-12-21)20-31(29)25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,25H,11-20H2
InChIKeyLWRMMWNWFAQFOP-UHFFFAOYSA-N
MW440.61 g/mol
LogP3.10
Rot. Bonds7

About 2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone

2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 23649306) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is 2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
PubChem CID23649306
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CS(=O)C(c1ccccc1)c1ccccc1)N1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C25H32N2O3S/c28-24(27-15-13-26(14-16-27)19-21-11-17-30-18-12-21)20-31(29)25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,25H,11-20H2
InChIKeyLWRMMWNWFAQFOP-UHFFFAOYSA-N
XLogP3.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 90389514
2-Benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 118643967
2-[Bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone
CID 134133535
2-[Bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 134136155
Piperidine, 1-[[(diphenylmethyl)sulfinyl]acetyl]-
CID 5156544
CID 134808244
CID 134808244
1-(4-Benzylpiperidin-1-yl)-2-benzylsulfonylethanone
CID 1291613
2-(Benzhydrylsulfinyl)-1-(2,6-dimethyl-4-((1-methylpiperidin-4-yl)methyl)piperazin-1-yl)ethanone
CID 23649279
2-Benzhydrylsulfanyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
CID 23649302
2-Benzhydrylsulfinyl-1-[2,6-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
CID 23649303
2-Benzhydrylsulfanyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
CID 23649305
2-Benzhydrylsulfanyl-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
CID 23649337

Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone (CID 23649306) is 2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone is O=C(CS(=O)C(c1ccccc1)c1ccccc1)N1CCN(CC2CCOCC2)CC1.
What is the InChIKey of 2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is LWRMMWNWFAQFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c28-24(27-15-13-26(14-16-27)19-21-11-17-30-18-12-21)20-31(29)25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,25H,11-20H2.
What are the key properties of 2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone?
2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 440.61 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfinyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 23649306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).