2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone

C22H26Cl2N2O2S — CID 134155396

IUPAC2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
SMILESCC(O)CN1CCN(C(=O)CSC(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H26Cl2N2O2S/c1-16(27)14-25-8-10-26(11-9-25)21(28)15-29-22(17-4-2-6-19(23)12-17)18-5-3-7-20(24)13-18/h2-7,12-13,16,22,27H,8-11,14-15H2,1H3
InChIKeyBXPYHEKMLYUZTR-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.34
Rot. Bonds7

About 2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone

2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone (PubChem CID 134155396) has the molecular formula C22H26Cl2N2O2S and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
PubChem CID134155396
Molecular FormulaC22H26Cl2N2O2S
Molecular Weight453.44 g/mol
Exact Mass452.11
IUPAC Name2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
SMILESCC(O)CN1CCN(C(=O)CSC(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H26Cl2N2O2S/c1-16(27)14-25-8-10-26(11-9-25)21(28)15-29-22(17-4-2-6-19(23)12-17)18-5-3-7-20(24)13-18/h2-7,12-13,16,22,27H,8-11,14-15H2,1H3
InChIKeyBXPYHEKMLYUZTR-UHFFFAOYSA-N
XLogP4.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone (CID 134155396) is 2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone is CC(O)CN1CCN(C(=O)CSC(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone?
The InChIKey is BXPYHEKMLYUZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2S/c1-16(27)14-25-8-10-26(11-9-25)21(28)15-29-22(17-4-2-6-19(23)12-17)18-5-3-7-20(24)13-18/h2-7,12-13,16,22,27H,8-11,14-15H2,1H3.
What are the key properties of 2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone?
2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone has a molecular weight of 453.44 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 134155396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).