1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine

C22H25Cl3N2OS — CID 10140163

IUPAC1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine
SMILESCC1(C)COc2c(N3CCN(CCSc4c(Cl)cccc4Cl)CC3)cc(Cl)cc21
InChIInChI=1S/C22H25Cl3N2OS/c1-22(2)14-28-20-16(22)12-15(23)13-19(20)27-8-6-26(7-9-27)10-11-29-21-17(24)4-3-5-18(21)25/h3-5,12-13H,6-11,14H2,1-2H3
InChIKeyPBASROPYDQEZHF-UHFFFAOYSA-N
MW471.88 g/mol
LogP6.23
Rot. Bonds5

About 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine

1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine (PubChem CID 10140163) has the molecular formula C22H25Cl3N2OS and a molecular weight of 471.88 g/mol. Its IUPAC name is 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine
PubChem CID10140163
Molecular FormulaC22H25Cl3N2OS
Molecular Weight471.88 g/mol
Exact Mass470.08
IUPAC Name1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine
SMILESCC1(C)COc2c(N3CCN(CCSc4c(Cl)cccc4Cl)CC3)cc(Cl)cc21
InChIInChI=1S/C22H25Cl3N2OS/c1-22(2)14-28-20-16(22)12-15(23)13-19(20)27-8-6-26(7-9-27)10-11-29-21-17(24)4-3-5-18(21)25/h3-5,12-13H,6-11,14H2,1-2H3
InChIKeyPBASROPYDQEZHF-UHFFFAOYSA-N
XLogP6.23
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.88
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine?
The IUPAC name of 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine (CID 10140163) is 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine.
What is the SMILES notation for 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine?
The canonical SMILES for 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine is CC1(C)COc2c(N3CCN(CCSc4c(Cl)cccc4Cl)CC3)cc(Cl)cc21.
What is the InChIKey of 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine?
The InChIKey is PBASROPYDQEZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl3N2OS/c1-22(2)14-28-20-16(22)12-15(23)13-19(20)27-8-6-26(7-9-27)10-11-29-21-17(24)4-3-5-18(21)25/h3-5,12-13H,6-11,14H2,1-2H3.
What are the key properties of 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine?
1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine has a molecular weight of 471.88 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazine is sourced from PubChem (CID 10140163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).