1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

C21H22Cl2N2O4S — CID 26869391

IUPAC1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H22Cl2N2O4S/c1-15-2-4-16(5-3-15)20(26)8-9-21(27)24-10-12-25(13-11-24)30(28,29)17-6-7-18(22)19(23)14-17/h2-7,14H,8-13H2,1H3
InChIKeyNBNLVOGSNSHGOJ-UHFFFAOYSA-N
MW469.39 g/mol
LogP3.80
Rot. Bonds6

About 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 26869391) has the molecular formula C21H22Cl2N2O4S and a molecular weight of 469.39 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
PubChem CID26869391
Molecular FormulaC21H22Cl2N2O4S
Molecular Weight469.39 g/mol
Exact Mass468.07
IUPAC Name1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H22Cl2N2O4S/c1-15-2-4-16(5-3-15)20(26)8-9-21(27)24-10-12-25(13-11-24)30(28,29)17-6-7-18(22)19(23)14-17/h2-7,14H,8-13H2,1H3
InChIKeyNBNLVOGSNSHGOJ-UHFFFAOYSA-N
XLogP3.80
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)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

1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one
CID 9496652
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 8925068
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 39696465
3-amino-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678846
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione
CID 27562628
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 30807079
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 26204258
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
4-(3,4-dichlorophenyl)sulfonyl-N-(3-oxo-3-piperidin-1-ylpropyl)piperazine-1-carboxamide
CID 55802278

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (CID 26869391) is 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is NBNLVOGSNSHGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4S/c1-15-2-4-16(5-3-15)20(26)8-9-21(27)24-10-12-25(13-11-24)30(28,29)17-6-7-18(22)19(23)14-17/h2-7,14H,8-13H2,1H3.
What are the key properties of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 469.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 26869391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).