1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone

C24H39N3O3S — CID 158080260

IUPAC1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone
SMILESCN1CCC(C(=O)N2CCNCC2)CC1.CS(=O)(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C13H18O2S.C11H21N3O/c1-16(14,15)13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-13-6-2-10(3-7-13)11(15)14-8-4-12-5-9-14/h7-11H,2-6H2,1H3;10,12H,2-9H2,1H3
InChIKeyFMWHKDBZOFVQPP-UHFFFAOYSA-N
MW449.66 g/mol
LogP2.90
Rot. Bonds3

About 1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone

1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone (PubChem CID 158080260) has the molecular formula C24H39N3O3S and a molecular weight of 449.66 g/mol. Its IUPAC name is 1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone
PubChem CID158080260
Molecular FormulaC24H39N3O3S
Molecular Weight449.66 g/mol
Exact Mass449.27
IUPAC Name1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone
SMILESCN1CCC(C(=O)N2CCNCC2)CC1.CS(=O)(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C13H18O2S.C11H21N3O/c1-16(14,15)13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-13-6-2-10(3-7-13)11(15)14-8-4-12-5-9-14/h7-11H,2-6H2,1H3;10,12H,2-9H2,1H3
InChIKeyFMWHKDBZOFVQPP-UHFFFAOYSA-N
XLogP2.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.66
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide
CID 157437205
(1-methylpiperidin-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 91806523
(4-phenylcyclohexyl)-piperazin-1-ylmethanone
CID 119401928
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401627
cyclopropyl-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110817571
cyclohexyl-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 59252345
[1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166604975
[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401603
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806526
(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403609
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 1327862

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone?
The IUPAC name of 1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone (CID 158080260) is 1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone.
What is the SMILES notation for 1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone?
The canonical SMILES for 1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone is CN1CCC(C(=O)N2CCNCC2)CC1.CS(=O)(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone?
The InChIKey is FMWHKDBZOFVQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S.C11H21N3O/c1-16(14,15)13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-13-6-2-10(3-7-13)11(15)14-8-4-12-5-9-14/h7-11H,2-6H2,1H3;10,12H,2-9H2,1H3.
What are the key properties of 1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone?
1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone has a molecular weight of 449.66 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone is sourced from PubChem (CID 158080260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).