(4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone

C26H34N2O4S — CID 127041559

IUPAC(4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone
SMILESCCS(=O)(=O)C1CCN(C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)CC1
InChIInChI=1S/C26H34N2O4S/c1-2-33(31,32)23-14-16-28(17-15-23)26(30)21-10-8-19(9-11-21)18-22-12-13-24(27-22)25(29)20-6-4-3-5-7-20/h3-11,22-25,27,29H,2,12-18H2,1H3/t22-,24+,25+/m0/s1
InChIKeyCWBGLSKJFPRUNU-ICDZXHCJSA-N
MW470.64 g/mol
LogP3.12
Rot. Bonds7

About (4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone

(4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone (PubChem CID 127041559) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is (4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Name(4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone
PubChem CID127041559
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name(4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone
SMILESCCS(=O)(=O)C1CCN(C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)CC1
InChIInChI=1S/C26H34N2O4S/c1-2-33(31,32)23-14-16-28(17-15-23)26(30)21-10-8-19(9-11-21)18-22-12-13-24(27-22)25(29)20-6-4-3-5-7-20/h3-11,22-25,27,29H,2,12-18H2,1H3/t22-,24+,25+/m0/s1
InChIKeyCWBGLSKJFPRUNU-ICDZXHCJSA-N
XLogP3.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone?
The IUPAC name of (4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone (CID 127041559) is (4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone.
What is the SMILES notation for (4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone?
The canonical SMILES for (4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone is CCS(=O)(=O)C1CCN(C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)CC1.
What is the InChIKey of (4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone?
The InChIKey is CWBGLSKJFPRUNU-ICDZXHCJSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-2-33(31,32)23-14-16-28(17-15-23)26(30)21-10-8-19(9-11-21)18-22-12-13-24(27-22)25(29)20-6-4-3-5-7-20/h3-11,22-25,27,29H,2,12-18H2,1H3/t22-,24+,25+/m0/s1.
What are the key properties of (4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone?
(4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone has a molecular weight of 470.64 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonylpiperidin-1-yl)-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]methanone is sourced from PubChem (CID 127041559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).