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

C22H25Cl2FN2OS — CID 10139098

IUPAC1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazine
SMILESCC1(C)COc2c(N3CCN(CCSc4ccc(F)cc4Cl)CC3)cc(Cl)cc21
InChIInChI=1S/C22H25Cl2FN2OS/c1-22(2)14-28-21-17(22)11-15(23)12-19(21)27-7-5-26(6-8-27)9-10-29-20-4-3-16(25)13-18(20)24/h3-4,11-13H,5-10,14H2,1-2H3
InChIKeyTXEDRYNOVZILSV-UHFFFAOYSA-N
MW455.43 g/mol
LogP5.72
Rot. Bonds5

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

1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazine (PubChem CID 10139098) has the molecular formula C22H25Cl2FN2OS and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazine
PubChem CID10139098
Molecular FormulaC22H25Cl2FN2OS
Molecular Weight455.43 g/mol
Exact Mass454.10
IUPAC Name1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazine
SMILESCC1(C)COc2c(N3CCN(CCSc4ccc(F)cc4Cl)CC3)cc(Cl)cc21
InChIInChI=1S/C22H25Cl2FN2OS/c1-22(2)14-28-21-17(22)11-15(23)12-19(21)27-7-5-26(6-8-27)9-10-29-20-4-3-16(25)13-18(20)24/h3-4,11-13H,5-10,14H2,1-2H3
InChIKeyTXEDRYNOVZILSV-UHFFFAOYSA-N
XLogP5.72
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 55.72
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-chloro-4-fluorophenyl)sulfanylethyl]piperazine?
The IUPAC name of 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazine (CID 10139098) is 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazine.
What is the SMILES notation for 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazine?
The canonical SMILES for 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazine is CC1(C)COc2c(N3CCN(CCSc4ccc(F)cc4Cl)CC3)cc(Cl)cc21.
What is the InChIKey of 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazine?
The InChIKey is TXEDRYNOVZILSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2FN2OS/c1-22(2)14-28-21-17(22)11-15(23)12-19(21)27-7-5-26(6-8-27)9-10-29-20-4-3-16(25)13-18(20)24/h3-4,11-13H,5-10,14H2,1-2H3.
What are the key properties of 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazine?
1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazine has a molecular weight of 455.43 g/mol, XLogP of 5.72, 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-chloro-4-fluorophenyl)sulfanylethyl]piperazine is sourced from PubChem (CID 10139098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).