1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone

C16H24N2O3S2 — CID 110804623

IUPAC1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C16H24N2O3S2/c1-13(2)22-15-6-4-14(5-7-15)12-16(19)17-8-10-18(11-9-17)23(3,20)21/h4-7,13H,8-12H2,1-3H3
InChIKeyGCCMTFUPRIWAMS-UHFFFAOYSA-N
MW356.51 g/mol
LogP1.83
Rot. Bonds5

About 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone

1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 110804623) has the molecular formula C16H24N2O3S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID110804623
Molecular FormulaC16H24N2O3S2
Molecular Weight356.51 g/mol
Exact Mass356.12
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C16H24N2O3S2/c1-13(2)22-15-6-4-14(5-7-15)12-16(19)17-8-10-18(11-9-17)23(3,20)21/h4-7,13H,8-12H2,1-3H3
InChIKeyGCCMTFUPRIWAMS-UHFFFAOYSA-N
XLogP1.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90585164
1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 129373830
ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809130
1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone
CID 110809986
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 110801924
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone
CID 131961363
1-(4-methylsulfonylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 51252178
2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804573
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90603324
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121021523
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 16838876
2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62499024

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone (CID 110804623) is 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone is CC(C)Sc1ccc(CC(=O)N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is GCCMTFUPRIWAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S2/c1-13(2)22-15-6-4-14(5-7-15)12-16(19)17-8-10-18(11-9-17)23(3,20)21/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone?
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 356.51 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 110804623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).