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

C25H32Cl2N2OS — CID 10184247

IUPAC1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[4-(2-chloro-6-methylphenyl)sulfanylbutyl]piperazine
SMILESCc1cccc(Cl)c1SCCCCN1CCN(c2cc(Cl)cc3c2OC(C)(C)C3)CC1
InChIInChI=1S/C25H32Cl2N2OS/c1-18-7-6-8-21(27)24(18)31-14-5-4-9-28-10-12-29(13-11-28)22-16-20(26)15-19-17-25(2,3)30-23(19)22/h6-8,15-16H,4-5,9-14,17H2,1-3H3
InChIKeyGWBFFBUGSGGYAP-UHFFFAOYSA-N
MW479.52 g/mol
LogP6.71
Rot. Bonds7

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

1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[4-(2-chloro-6-methylphenyl)sulfanylbutyl]piperazine (PubChem CID 10184247) has the molecular formula C25H32Cl2N2OS and a molecular weight of 479.52 g/mol. Its IUPAC name is 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[4-(2-chloro-6-methylphenyl)sulfanylbutyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[4-(2-chloro-6-methylphenyl)sulfanylbutyl]piperazine
PubChem CID10184247
Molecular FormulaC25H32Cl2N2OS
Molecular Weight479.52 g/mol
Exact Mass478.16
IUPAC Name1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[4-(2-chloro-6-methylphenyl)sulfanylbutyl]piperazine
SMILESCc1cccc(Cl)c1SCCCCN1CCN(c2cc(Cl)cc3c2OC(C)(C)C3)CC1
InChIInChI=1S/C25H32Cl2N2OS/c1-18-7-6-8-21(27)24(18)31-14-5-4-9-28-10-12-29(13-11-28)22-16-20(26)15-19-17-25(2,3)30-23(19)22/h6-8,15-16H,4-5,9-14,17H2,1-3H3
InChIKeyGWBFFBUGSGGYAP-UHFFFAOYSA-N
XLogP6.71
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[4-(2-chloro-6-methylphenyl)sulfanylbutyl]piperazine?
The IUPAC name of 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[4-(2-chloro-6-methylphenyl)sulfanylbutyl]piperazine (CID 10184247) is 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[4-(2-chloro-6-methylphenyl)sulfanylbutyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[4-(2-chloro-6-methylphenyl)sulfanylbutyl]piperazine?
The canonical SMILES for 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[4-(2-chloro-6-methylphenyl)sulfanylbutyl]piperazine is Cc1cccc(Cl)c1SCCCCN1CCN(c2cc(Cl)cc3c2OC(C)(C)C3)CC1.
What is the InChIKey of 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[4-(2-chloro-6-methylphenyl)sulfanylbutyl]piperazine?
The InChIKey is GWBFFBUGSGGYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2OS/c1-18-7-6-8-21(27)24(18)31-14-5-4-9-28-10-12-29(13-11-28)22-16-20(26)15-19-17-25(2,3)30-23(19)22/h6-8,15-16H,4-5,9-14,17H2,1-3H3.
What are the key properties of 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[4-(2-chloro-6-methylphenyl)sulfanylbutyl]piperazine?
1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[4-(2-chloro-6-methylphenyl)sulfanylbutyl]piperazine has a molecular weight of 479.52 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-4-[4-(2-chloro-6-methylphenyl)sulfanylbutyl]piperazine is sourced from PubChem (CID 10184247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).