(3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine

C17H27NO4S — CID 124831728

IUPAC(3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine
SMILESCCCS(=O)(=O)N1CC[C@H](OC)[C@H](Cc2ccc(OC)cc2)C1
InChIInChI=1S/C17H27NO4S/c1-4-11-23(19,20)18-10-9-17(22-3)15(13-18)12-14-5-7-16(21-2)8-6-14/h5-8,15,17H,4,9-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyXTWWCXSQRMRVCE-WBVHZDCISA-N
MW341.47 g/mol
LogP2.31
Rot. Bonds7

About (3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine

(3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine (PubChem CID 124831728) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is (3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine.

Molecular Properties

Compound Name(3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine
PubChem CID124831728
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name(3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine
SMILESCCCS(=O)(=O)N1CC[C@H](OC)[C@H](Cc2ccc(OC)cc2)C1
InChIInChI=1S/C17H27NO4S/c1-4-11-23(19,20)18-10-9-17(22-3)15(13-18)12-14-5-7-16(21-2)8-6-14/h5-8,15,17H,4,9-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyXTWWCXSQRMRVCE-WBVHZDCISA-N
XLogP2.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxyphenyl)sulfonyl-1-propylsulfonylpiperidine
CID 90592067
4-[[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine
CID 97422462
(4-fluorophenyl)-[(3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 124796757
3-(4-methoxyphenyl)sulfonyl-1-propylsulfonylazetidine
CID 90593675
[(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 124796594
[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 97422813
(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 97422458
[(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 124822421
[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 97423391
[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 97422477
2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 97422773
4-[3-methoxy-1-(1-propylsulfonylpiperidin-4-yl)azetidin-2-yl]pyridine
CID 171142333

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine?
The IUPAC name of (3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine (CID 124831728) is (3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine.
What is the SMILES notation for (3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine?
The canonical SMILES for (3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine is CCCS(=O)(=O)N1CC[C@H](OC)[C@H](Cc2ccc(OC)cc2)C1.
What is the InChIKey of (3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine?
The InChIKey is XTWWCXSQRMRVCE-WBVHZDCISA-N. The full InChI is InChI=1S/C17H27NO4S/c1-4-11-23(19,20)18-10-9-17(22-3)15(13-18)12-14-5-7-16(21-2)8-6-14/h5-8,15,17H,4,9-13H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of (3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine?
(3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine has a molecular weight of 341.47 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-propylsulfonylpiperidine is sourced from PubChem (CID 124831728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).