2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one

C20H27ClN2O4S — CID 110221471

IUPAC2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
SMILESCS(=O)(=O)c1cc(Cl)cnc1C1CCN(C(=O)CCC2CCCCC2=O)CC1
InChIInChI=1S/C20H27ClN2O4S/c1-28(26,27)18-12-16(21)13-22-20(18)15-8-10-23(11-9-15)19(25)7-6-14-4-2-3-5-17(14)24/h12-15H,2-11H2,1H3
InChIKeyUEKFMRSWRNHEFH-UHFFFAOYSA-N
MW426.97 g/mol
LogP3.38
Rot. Bonds5

About 2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one

2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one (PubChem CID 110221471) has the molecular formula C20H27ClN2O4S and a molecular weight of 426.97 g/mol. Its IUPAC name is 2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
PubChem CID110221471
Molecular FormulaC20H27ClN2O4S
Molecular Weight426.97 g/mol
Exact Mass426.14
IUPAC Name2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
SMILESCS(=O)(=O)c1cc(Cl)cnc1C1CCN(C(=O)CCC2CCCCC2=O)CC1
InChIInChI=1S/C20H27ClN2O4S/c1-28(26,27)18-12-16(21)13-22-20(18)15-8-10-23(11-9-15)19(25)7-6-14-4-2-3-5-17(14)24/h12-15H,2-11H2,1H3
InChIKeyUEKFMRSWRNHEFH-UHFFFAOYSA-N
XLogP3.38
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one?
The IUPAC name of 2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one (CID 110221471) is 2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one.
What is the SMILES notation for 2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one?
The canonical SMILES for 2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one is CS(=O)(=O)c1cc(Cl)cnc1C1CCN(C(=O)CCC2CCCCC2=O)CC1.
What is the InChIKey of 2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one?
The InChIKey is UEKFMRSWRNHEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4S/c1-28(26,27)18-12-16(21)13-22-20(18)15-8-10-23(11-9-15)19(25)7-6-14-4-2-3-5-17(14)24/h12-15H,2-11H2,1H3.
What are the key properties of 2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one?
2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one has a molecular weight of 426.97 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one is sourced from PubChem (CID 110221471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).