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

C24H30Cl2N2O2S — CID 10277555

IUPAC1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[3-(3-chloro-2-methoxyphenyl)sulfanylpropyl]piperazine
SMILESCOc1c(Cl)cccc1SCCCN1CCN(c2cc(Cl)cc3c2OCC3(C)C)CC1
InChIInChI=1S/C24H30Cl2N2O2S/c1-24(2)16-30-22-18(24)14-17(25)15-20(22)28-11-9-27(10-12-28)8-5-13-31-21-7-4-6-19(26)23(21)29-3/h4,6-7,14-15H,5,8-13,16H2,1-3H3
InChIKeyWWSUWBVPJZRYJX-UHFFFAOYSA-N
MW481.49 g/mol
LogP5.98
Rot. Bonds7

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

1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[3-(3-chloro-2-methoxyphenyl)sulfanylpropyl]piperazine (PubChem CID 10277555) has the molecular formula C24H30Cl2N2O2S and a molecular weight of 481.49 g/mol. Its IUPAC name is 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[3-(3-chloro-2-methoxyphenyl)sulfanylpropyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[3-(3-chloro-2-methoxyphenyl)sulfanylpropyl]piperazine
PubChem CID10277555
Molecular FormulaC24H30Cl2N2O2S
Molecular Weight481.49 g/mol
Exact Mass480.14
IUPAC Name1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[3-(3-chloro-2-methoxyphenyl)sulfanylpropyl]piperazine
SMILESCOc1c(Cl)cccc1SCCCN1CCN(c2cc(Cl)cc3c2OCC3(C)C)CC1
InChIInChI=1S/C24H30Cl2N2O2S/c1-24(2)16-30-22-18(24)14-17(25)15-20(22)28-11-9-27(10-12-28)8-5-13-31-21-7-4-6-19(26)23(21)29-3/h4,6-7,14-15H,5,8-13,16H2,1-3H3
InChIKeyWWSUWBVPJZRYJX-UHFFFAOYSA-N
XLogP5.98
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[3-(3-chloro-2-methoxyphenyl)sulfanylpropyl]piperazine?
The IUPAC name of 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[3-(3-chloro-2-methoxyphenyl)sulfanylpropyl]piperazine (CID 10277555) is 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[3-(3-chloro-2-methoxyphenyl)sulfanylpropyl]piperazine.
What is the SMILES notation for 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[3-(3-chloro-2-methoxyphenyl)sulfanylpropyl]piperazine?
The canonical SMILES for 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[3-(3-chloro-2-methoxyphenyl)sulfanylpropyl]piperazine is COc1c(Cl)cccc1SCCCN1CCN(c2cc(Cl)cc3c2OCC3(C)C)CC1.
What is the InChIKey of 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[3-(3-chloro-2-methoxyphenyl)sulfanylpropyl]piperazine?
The InChIKey is WWSUWBVPJZRYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2S/c1-24(2)16-30-22-18(24)14-17(25)15-20(22)28-11-9-27(10-12-28)8-5-13-31-21-7-4-6-19(26)23(21)29-3/h4,6-7,14-15H,5,8-13,16H2,1-3H3.
What are the key properties of 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[3-(3-chloro-2-methoxyphenyl)sulfanylpropyl]piperazine?
1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[3-(3-chloro-2-methoxyphenyl)sulfanylpropyl]piperazine has a molecular weight of 481.49 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[3-(3-chloro-2-methoxyphenyl)sulfanylpropyl]piperazine is sourced from PubChem (CID 10277555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).