(4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone

C17H31NO3S — CID 90585138

IUPAC(4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone
SMILESCCCCC1CCC(C(=O)N2CCC(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C17H31NO3S/c1-3-4-5-14-6-8-15(9-7-14)17(19)18-12-10-16(11-13-18)22(2,20)21/h14-16H,3-13H2,1-2H3
InChIKeyZOTHXLWMONHLLQ-UHFFFAOYSA-N
MW329.51 g/mol
LogP3.02
Rot. Bonds5

About (4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone

(4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone (PubChem CID 90585138) has the molecular formula C17H31NO3S and a molecular weight of 329.51 g/mol. Its IUPAC name is (4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone
PubChem CID90585138
Molecular FormulaC17H31NO3S
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Name(4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone
SMILESCCCCC1CCC(C(=O)N2CCC(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C17H31NO3S/c1-3-4-5-14-6-8-15(9-7-14)17(19)18-12-10-16(11-13-18)22(2,20)21/h14-16H,3-13H2,1-2H3
InChIKeyZOTHXLWMONHLLQ-UHFFFAOYSA-N
XLogP3.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(4-butylcyclohexyl)methanone
CID 81469957
[4-(1-aminoethyl)piperidin-1-yl]-(4-butylcyclohexyl)methanone;hydrochloride
CID 119520046
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone
CID 90584874
(4-butylcyclohexyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119624610
(4-butylcyclohexyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501545
cyclopropyl-(4-propylazepan-1-yl)methanone
CID 49008153
(4-butylcyclohexyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263642
[3-(1-aminoethyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone
CID 115969502
N-[1-(4-butylcyclohexanecarbonyl)piperidin-4-yl]cyclohexanecarboxamide
CID 60597292
(4-butylcyclohexyl)-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616537
(3-aminopiperidin-1-yl)-(4-butylcyclohexyl)methanone
CID 61296841
cyclopropyl-[4-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 110736017

Frequently Asked Questions

What is the IUPAC name of (4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone?
The IUPAC name of (4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone (CID 90585138) is (4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone?
The canonical SMILES for (4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone is CCCCC1CCC(C(=O)N2CCC(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of (4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone?
The InChIKey is ZOTHXLWMONHLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3S/c1-3-4-5-14-6-8-15(9-7-14)17(19)18-12-10-16(11-13-18)22(2,20)21/h14-16H,3-13H2,1-2H3.
What are the key properties of (4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone?
(4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone has a molecular weight of 329.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone is sourced from PubChem (CID 90585138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).