3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one

C21H30N2O4S — CID 60538780

IUPAC3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C21H30N2O4S/c1-28(26,27)19-10-6-5-9-18(19)21(25)23-15-13-22(14-16-23)20(24)12-11-17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3
InChIKeyBIBBRSCSMLUILI-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.73
Rot. Bonds5

About 3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one

3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 60538780) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is 3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one
PubChem CID60538780
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C21H30N2O4S/c1-28(26,27)19-10-6-5-9-18(19)21(25)23-15-13-22(14-16-23)20(24)12-11-17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3
InChIKeyBIBBRSCSMLUILI-UHFFFAOYSA-N
XLogP2.73
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 134020932
[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31305883
3-cyclopentyl-1-[4-(2-ethoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 134020986
3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544297
(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 119112070
1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 55917218
3-cyclopentyl-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 134021008
2-amino-1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 120588428
1-(4-benzhydrylpiperazin-1-yl)-3-cyclohexylpropan-1-one
CID 1328826
1-[4-(1-benzyl-5-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 78872072
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-cyclohexylethanone
CID 78788737
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 5202328

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one (CID 60538780) is 3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one is CS(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)CCC2CCCCC2)CC1.
What is the InChIKey of 3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is BIBBRSCSMLUILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-28(26,27)19-10-6-5-9-18(19)21(25)23-15-13-22(14-16-23)20(24)12-11-17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3.
What are the key properties of 3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one?
3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 406.55 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 60538780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).