1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione

C20H20Cl2N2O4S — CID 26757215

IUPAC1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N2O4S/c21-16-7-5-15(6-8-16)18(25)9-10-20(26)23-11-13-24(14-12-23)29(27,28)19-4-2-1-3-17(19)22/h1-8H,9-14H2
InChIKeyIMHNLDFAWQQBLB-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.49
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione

1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (PubChem CID 26757215) has the molecular formula C20H20Cl2N2O4S and a molecular weight of 455.36 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
PubChem CID26757215
Molecular FormulaC20H20Cl2N2O4S
Molecular Weight455.36 g/mol
Exact Mass454.05
IUPAC Name1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N2O4S/c21-16-7-5-15(6-8-16)18(25)9-10-20(26)23-11-13-24(14-12-23)29(27,28)19-4-2-1-3-17(19)22/h1-8H,9-14H2
InChIKeyIMHNLDFAWQQBLB-UHFFFAOYSA-N
XLogP3.49
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-chlorophenoxy)-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 27799783
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 26870722
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-propylbutanamide
CID 56538813
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 9429456
1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119402634
N-[1-(4-chlorophenyl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]acetamide
CID 55380005
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8693911
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
CID 9239681
1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione
CID 112765530
2-benzylsulfanyl-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26570877
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 26869391
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 26757113

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (CID 26757215) is 1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The InChIKey is IMHNLDFAWQQBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4S/c21-16-7-5-15(6-8-16)18(25)9-10-20(26)23-11-13-24(14-12-23)29(27,28)19-4-2-1-3-17(19)22/h1-8H,9-14H2.
What are the key properties of 1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione has a molecular weight of 455.36 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 26757215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).