[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone

C23H28N2O4S — CID 53246289

IUPAC[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone
SMILESCCOC1CN(C(=O)[C@@H]2CC[C@H](c3ccccc3)N(S(=O)(=O)c3ccccc3)C2)C1
InChIInChI=1S/C23H28N2O4S/c1-2-29-20-16-24(17-20)23(26)19-13-14-22(18-9-5-3-6-10-18)25(15-19)30(27,28)21-11-7-4-8-12-21/h3-12,19-20,22H,2,13-17H2,1H3/t19-,22-/m1/s1
InChIKeyFCHHZOAXILVBBG-DENIHFKCSA-N
MW428.55 g/mol
LogP3.08
Rot. Bonds6

About [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone

[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone (PubChem CID 53246289) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone
PubChem CID53246289
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone
SMILESCCOC1CN(C(=O)[C@@H]2CC[C@H](c3ccccc3)N(S(=O)(=O)c3ccccc3)C2)C1
InChIInChI=1S/C23H28N2O4S/c1-2-29-20-16-24(17-20)23(26)19-13-14-22(18-9-5-3-6-10-18)25(15-19)30(27,28)21-11-7-4-8-12-21/h3-12,19-20,22H,2,13-17H2,1H3/t19-,22-/m1/s1
InChIKeyFCHHZOAXILVBBG-DENIHFKCSA-N
XLogP3.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone?
The IUPAC name of [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone (CID 53246289) is [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone.
What is the SMILES notation for [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone?
The canonical SMILES for [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone is CCOC1CN(C(=O)[C@@H]2CC[C@H](c3ccccc3)N(S(=O)(=O)c3ccccc3)C2)C1.
What is the InChIKey of [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone?
The InChIKey is FCHHZOAXILVBBG-DENIHFKCSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-2-29-20-16-24(17-20)23(26)19-13-14-22(18-9-5-3-6-10-18)25(15-19)30(27,28)21-11-7-4-8-12-21/h3-12,19-20,22H,2,13-17H2,1H3/t19-,22-/m1/s1.
What are the key properties of [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone?
[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone has a molecular weight of 428.55 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone is sourced from PubChem (CID 53246289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).