1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine

C19H19Cl3N2O4S — CID 32722422

IUPAC1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1
InChIInChI=1S/C19H19Cl3N2O4S/c20-15-8-13(18-14(9-15)11-27-12-28-18)10-23-4-6-24(7-5-23)29(25,26)19-16(21)2-1-3-17(19)22/h1-3,8-9H,4-7,10-12H2
InChIKeyOOSZYFYBGZFBJQ-UHFFFAOYSA-N
MW477.80 g/mol
LogP4.02
Rot. Bonds4

About 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine

1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine (PubChem CID 32722422) has the molecular formula C19H19Cl3N2O4S and a molecular weight of 477.80 g/mol. Its IUPAC name is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine
PubChem CID32722422
Molecular FormulaC19H19Cl3N2O4S
Molecular Weight477.80 g/mol
Exact Mass476.01
IUPAC Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1
InChIInChI=1S/C19H19Cl3N2O4S/c20-15-8-13(18-14(9-15)11-27-12-28-18)10-23-4-6-24(7-5-23)29(25,26)19-16(21)2-1-3-17(19)22/h1-3,8-9H,4-7,10-12H2
InChIKeyOOSZYFYBGZFBJQ-UHFFFAOYSA-N
XLogP4.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.80
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine (CID 32722422) is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine is O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1.
What is the InChIKey of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine?
The InChIKey is OOSZYFYBGZFBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N2O4S/c20-15-8-13(18-14(9-15)11-27-12-28-18)10-23-4-6-24(7-5-23)29(25,26)19-16(21)2-1-3-17(19)22/h1-3,8-9H,4-7,10-12H2.
What are the key properties of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine?
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine has a molecular weight of 477.80 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine is sourced from PubChem (CID 32722422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).