1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol

C22H30N2O2S — CID 90389475

IUPAC1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(CCS(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H30N2O2S/c1-19(25)18-24-14-12-23(13-15-24)16-17-27(26)22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,19,22,25H,12-18H2,1H3
InChIKeyNHPORSWAQBHGFF-UHFFFAOYSA-N
MW386.56 g/mol
LogP2.52
Rot. Bonds8

About 1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol

1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol (PubChem CID 90389475) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol
PubChem CID90389475
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(CCS(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H30N2O2S/c1-19(25)18-24-14-12-23(13-15-24)16-17-27(26)22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,19,22,25H,12-18H2,1H3
InChIKeyNHPORSWAQBHGFF-UHFFFAOYSA-N
XLogP2.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol (CID 90389475) is 1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol is CC(O)CN1CCN(CCS(=O)C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is NHPORSWAQBHGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-19(25)18-24-14-12-23(13-15-24)16-17-27(26)22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,19,22,25H,12-18H2,1H3.
What are the key properties of 1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol?
1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 386.56 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-benzhydrylsulfinylethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 90389475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).