2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone

C28H39N3O2S — CID 23649279

IUPAC2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCC1CN(CC2CCN(C)CC2)CC(C)N1C(=O)CS(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H39N3O2S/c1-22-18-30(20-24-14-16-29(3)17-15-24)19-23(2)31(22)27(32)21-34(33)28(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,22-24,28H,14-21H2,1-3H3
InChIKeyFYMMAGUDYKJTPT-UHFFFAOYSA-N
MW481.71 g/mol
LogP3.79
Rot. Bonds7

About 2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone

2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 23649279) has the molecular formula C28H39N3O2S and a molecular weight of 481.71 g/mol. Its IUPAC name is 2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID23649279
Molecular FormulaC28H39N3O2S
Molecular Weight481.71 g/mol
Exact Mass481.28
IUPAC Name2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCC1CN(CC2CCN(C)CC2)CC(C)N1C(=O)CS(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H39N3O2S/c1-22-18-30(20-24-14-16-29(3)17-15-24)19-23(2)31(22)27(32)21-34(33)28(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,22-24,28H,14-21H2,1-3H3
InChIKeyFYMMAGUDYKJTPT-UHFFFAOYSA-N
XLogP3.79
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.71
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone (CID 23649279) is 2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone is CC1CN(CC2CCN(C)CC2)CC(C)N1C(=O)CS(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is FYMMAGUDYKJTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2S/c1-22-18-30(20-24-14-16-29(3)17-15-24)19-23(2)31(22)27(32)21-34(33)28(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,22-24,28H,14-21H2,1-3H3.
What are the key properties of 2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 481.71 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfinyl-1-[2,6-dimethyl-4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 23649279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).