(4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone

C21H26N2O3S2 — CID 8624100

IUPAC(4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(SC)cc3)CC2)cc1
InChIInChI=1S/C21H26N2O3S2/c1-3-4-17-5-11-20(12-6-17)28(25,26)23-15-13-22(14-16-23)21(24)18-7-9-19(27-2)10-8-18/h5-12H,3-4,13-16H2,1-2H3
InChIKeyPSHPRSXLQCGMRA-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.51
Rot. Bonds6

About (4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone

(4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 8624100) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID8624100
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name(4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(SC)cc3)CC2)cc1
InChIInChI=1S/C21H26N2O3S2/c1-3-4-17-5-11-20(12-6-17)28(25,26)23-15-13-22(14-16-23)21(24)18-7-9-19(27-2)10-8-18/h5-12H,3-4,13-16H2,1-2H3
InChIKeyPSHPRSXLQCGMRA-UHFFFAOYSA-N
XLogP3.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone 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

(4-hydroxyphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 112765347
acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162315952
[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 25237055
1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 18111865
(3-aminophenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 119686746
(4-propylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 47886259
2-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817473
2-amino-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119269764
(2-chloro-4-fluorophenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 112765367
3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9246642
(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone (CID 8624100) is (4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone is CCCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(SC)cc3)CC2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is PSHPRSXLQCGMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-3-4-17-5-11-20(12-6-17)28(25,26)23-15-13-22(14-16-23)21(24)18-7-9-19(27-2)10-8-18/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of (4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone?
(4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 418.58 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 8624100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).