1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichloro-4-methylsulfonylphenoxy)ethyl]piperazine

C23H27Cl3N2O4S — CID 10280200

IUPAC1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichloro-4-methylsulfonylphenoxy)ethyl]piperazine
SMILESCC1(C)Cc2cc(Cl)cc(N3CCN(CCOc4c(Cl)cc(S(C)(=O)=O)cc4Cl)CC3)c2O1
InChIInChI=1S/C23H27Cl3N2O4S/c1-23(2)14-15-10-16(24)11-20(21(15)32-23)28-6-4-27(5-7-28)8-9-31-22-18(25)12-17(13-19(22)26)33(3,29)30/h10-13H,4-9,14H2,1-3H3
InChIKeyYHJQBARLLQTBFI-UHFFFAOYSA-N
MW533.91 g/mol
LogP4.96
Rot. Bonds6

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

1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichloro-4-methylsulfonylphenoxy)ethyl]piperazine (PubChem CID 10280200) has the molecular formula C23H27Cl3N2O4S and a molecular weight of 533.91 g/mol. Its IUPAC name is 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichloro-4-methylsulfonylphenoxy)ethyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichloro-4-methylsulfonylphenoxy)ethyl]piperazine
PubChem CID10280200
Molecular FormulaC23H27Cl3N2O4S
Molecular Weight533.91 g/mol
Exact Mass532.08
IUPAC Name1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichloro-4-methylsulfonylphenoxy)ethyl]piperazine
SMILESCC1(C)Cc2cc(Cl)cc(N3CCN(CCOc4c(Cl)cc(S(C)(=O)=O)cc4Cl)CC3)c2O1
InChIInChI=1S/C23H27Cl3N2O4S/c1-23(2)14-15-10-16(24)11-20(21(15)32-23)28-6-4-27(5-7-28)8-9-31-22-18(25)12-17(13-19(22)26)33(3,29)30/h10-13H,4-9,14H2,1-3H3
InChIKeyYHJQBARLLQTBFI-UHFFFAOYSA-N
XLogP4.96
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.91
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichloro-4-methylsulfonylphenoxy)ethyl]piperazine?
The IUPAC name of 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichloro-4-methylsulfonylphenoxy)ethyl]piperazine (CID 10280200) is 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichloro-4-methylsulfonylphenoxy)ethyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichloro-4-methylsulfonylphenoxy)ethyl]piperazine?
The canonical SMILES for 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichloro-4-methylsulfonylphenoxy)ethyl]piperazine is CC1(C)Cc2cc(Cl)cc(N3CCN(CCOc4c(Cl)cc(S(C)(=O)=O)cc4Cl)CC3)c2O1.
What is the InChIKey of 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichloro-4-methylsulfonylphenoxy)ethyl]piperazine?
The InChIKey is YHJQBARLLQTBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl3N2O4S/c1-23(2)14-15-10-16(24)11-20(21(15)32-23)28-6-4-27(5-7-28)8-9-31-22-18(25)12-17(13-19(22)26)33(3,29)30/h10-13H,4-9,14H2,1-3H3.
What are the key properties of 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichloro-4-methylsulfonylphenoxy)ethyl]piperazine?
1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichloro-4-methylsulfonylphenoxy)ethyl]piperazine has a molecular weight of 533.91 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[2-(2,6-dichloro-4-methylsulfonylphenoxy)ethyl]piperazine is sourced from PubChem (CID 10280200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).