1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone

C21H24N2O4S2 — CID 18111865

IUPAC1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCSCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C21H24N2O4S2/c1-16(24)18-7-9-20(10-8-18)29(26,27)23-13-11-22(12-14-23)21(25)19-5-3-17(4-6-19)15-28-2/h3-10H,11-15H2,1-2H3
InChIKeyDGSLSKQKCXJVQU-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.90
Rot. Bonds6

About 1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 18111865) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID18111865
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCSCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C21H24N2O4S2/c1-16(24)18-7-9-20(10-8-18)29(26,27)23-13-11-22(12-14-23)21(25)19-5-3-17(4-6-19)15-28-2/h3-10H,11-15H2,1-2H3
InChIKeyDGSLSKQKCXJVQU-UHFFFAOYSA-N
XLogP2.90
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone 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-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 8623677
(4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8624100
(4-hydroxyphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 112765347
1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 18775394
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 8638842
1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 46486971
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 7899574
(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741
1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 25479541
N-cyclohexyl-N-methyl-4-[4-(methylsulfanylmethyl)benzoyl]piperazine-1-sulfonamide
CID 46598064
1-[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 30453081
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 18111865) is 1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone is CSCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is DGSLSKQKCXJVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-16(24)18-7-9-20(10-8-18)29(26,27)23-13-11-22(12-14-23)21(25)19-5-3-17(4-6-19)15-28-2/h3-10H,11-15H2,1-2H3.
What are the key properties of 1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 432.57 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 18111865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).