2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C21H25ClN2O3S2 — CID 16573312

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C(C)Sc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C21H25ClN2O3S2/c1-15-4-5-16(2)20(14-15)29(26,27)24-12-10-23(11-13-24)21(25)17(3)28-19-8-6-18(22)7-9-19/h4-9,14,17H,10-13H2,1-3H3
InChIKeyMNHKGRBKSQXVOE-UHFFFAOYSA-N
MW453.03 g/mol
LogP3.97
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one

2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 16573312) has the molecular formula C21H25ClN2O3S2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID16573312
Molecular FormulaC21H25ClN2O3S2
Molecular Weight453.03 g/mol
Exact Mass452.10
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C(C)Sc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C21H25ClN2O3S2/c1-15-4-5-16(2)20(14-15)29(26,27)24-12-10-23(11-13-24)21(25)17(3)28-19-8-6-18(22)7-9-19/h4-9,14,17H,10-13H2,1-3H3
InChIKeyMNHKGRBKSQXVOE-UHFFFAOYSA-N
XLogP3.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one 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-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 4808839
(4-chlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674083
(2,5-dichlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27514595
2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55884339
(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 41275047
2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 42997960
2-(4-chlorophenyl)sulfanyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 42987634
N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7979878
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
1-(2,4-dichlorophenyl)-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113080251
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 16573312) is 2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C(C)Sc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is MNHKGRBKSQXVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S2/c1-15-4-5-16(2)20(14-15)29(26,27)24-12-10-23(11-13-24)21(25)17(3)28-19-8-6-18(22)7-9-19/h4-9,14,17H,10-13H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 453.03 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 16573312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).