2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone

C21H24Cl2N2O4S — CID 11626957

IUPAC2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
SMILESO=C(CS(=O)Cc1ccccc1Oc1ccc(Cl)c(Cl)c1)N1CCN(CCO)CC1
InChIInChI=1S/C21H24Cl2N2O4S/c22-18-6-5-17(13-19(18)23)29-20-4-2-1-3-16(20)14-30(28)15-21(27)25-9-7-24(8-10-25)11-12-26/h1-6,13,26H,7-12,14-15H2
InChIKeyBIJYLIMMNSTULJ-UHFFFAOYSA-N
MW471.41 g/mol
LogP3.17
Rot. Bonds8

About 2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone

2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone (PubChem CID 11626957) has the molecular formula C21H24Cl2N2O4S and a molecular weight of 471.41 g/mol. Its IUPAC name is 2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
PubChem CID11626957
Molecular FormulaC21H24Cl2N2O4S
Molecular Weight471.41 g/mol
Exact Mass470.08
IUPAC Name2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
SMILESO=C(CS(=O)Cc1ccccc1Oc1ccc(Cl)c(Cl)c1)N1CCN(CCO)CC1
InChIInChI=1S/C21H24Cl2N2O4S/c22-18-6-5-17(13-19(18)23)29-20-4-2-1-3-16(20)14-30(28)15-21(27)25-9-7-24(8-10-25)11-12-26/h1-6,13,26H,7-12,14-15H2
InChIKeyBIJYLIMMNSTULJ-UHFFFAOYSA-N
XLogP3.17
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone (CID 11626957) is 2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone is O=C(CS(=O)Cc1ccccc1Oc1ccc(Cl)c(Cl)c1)N1CCN(CCO)CC1.
What is the InChIKey of 2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The InChIKey is BIJYLIMMNSTULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O4S/c22-18-6-5-17(13-19(18)23)29-20-4-2-1-3-16(20)14-30(28)15-21(27)25-9-7-24(8-10-25)11-12-26/h1-6,13,26H,7-12,14-15H2.
What are the key properties of 2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone has a molecular weight of 471.41 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 11626957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).