1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone

C20H23NO4S — CID 16674830

IUPAC1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H](c3ccccc3)[C@H](O)C2)cc1
InChIInChI=1S/C20H23NO4S/c1-26(24,25)17-9-7-15(8-10-17)13-20(23)21-12-11-18(19(22)14-21)16-5-3-2-4-6-16/h2-10,18-19,22H,11-14H2,1H3/t18-,19+/m0/s1
InChIKeyKMNDZKWEAGUKMK-RBUKOAKNSA-N
MW373.47 g/mol
LogP2.01
Rot. Bonds4

About 1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone

1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 16674830) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
PubChem CID16674830
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H](c3ccccc3)[C@H](O)C2)cc1
InChIInChI=1S/C20H23NO4S/c1-26(24,25)17-9-7-15(8-10-17)13-20(23)21-12-11-18(19(22)14-21)16-5-3-2-4-6-16/h2-10,18-19,22H,11-14H2,1H3/t18-,19+/m0/s1
InChIKeyKMNDZKWEAGUKMK-RBUKOAKNSA-N
XLogP2.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone (CID 16674830) is 1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(CC(=O)N2CC[C@@H](c3ccccc3)[C@H](O)C2)cc1.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is KMNDZKWEAGUKMK-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-26(24,25)17-9-7-15(8-10-17)13-20(23)21-12-11-18(19(22)14-21)16-5-3-2-4-6-16/h2-10,18-19,22H,11-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 373.47 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 16674830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).