1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol

C22H28Cl2N2O2S — CID 134133641

IUPAC1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(CCS(=O)C(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28Cl2N2O2S/c1-17(27)16-26-10-8-25(9-11-26)12-13-29(28)22(18-4-2-6-20(23)14-18)19-5-3-7-21(24)15-19/h2-7,14-15,17,22,27H,8-13,16H2,1H3
InChIKeyNTUJAWIOFULCKV-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.83
Rot. Bonds8

About 1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol

1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol (PubChem CID 134133641) has the molecular formula C22H28Cl2N2O2S and a molecular weight of 455.45 g/mol. Its IUPAC name is 1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol
PubChem CID134133641
Molecular FormulaC22H28Cl2N2O2S
Molecular Weight455.45 g/mol
Exact Mass454.12
IUPAC Name1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(CCS(=O)C(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28Cl2N2O2S/c1-17(27)16-26-10-8-25(9-11-26)12-13-29(28)22(18-4-2-6-20(23)14-18)19-5-3-7-21(24)15-19/h2-7,14-15,17,22,27H,8-13,16H2,1H3
InChIKeyNTUJAWIOFULCKV-UHFFFAOYSA-N
XLogP3.83
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol (CID 134133641) is 1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol is CC(O)CN1CCN(CCS(=O)C(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol?
The InChIKey is NTUJAWIOFULCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O2S/c1-17(27)16-26-10-8-25(9-11-26)12-13-29(28)22(18-4-2-6-20(23)14-18)19-5-3-7-21(24)15-19/h2-7,14-15,17,22,27H,8-13,16H2,1H3.
What are the key properties of 1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol?
1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol has a molecular weight of 455.45 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 134133641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).