1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone

C17H25NO5S — CID 97422503

IUPAC1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone
SMILESCOc1ccc(C[C@H]2CN(C(=O)CS(C)(=O)=O)CC[C@H]2OC)cc1
InChIInChI=1S/C17H25NO5S/c1-22-15-6-4-13(5-7-15)10-14-11-18(9-8-16(14)23-2)17(19)12-24(3,20)21/h4-7,14,16H,8-12H2,1-3H3/t14-,16+/m0/s1
InChIKeyJGUZMABQLZYGTE-GOEBONIOSA-N
MW355.46 g/mol
LogP1.15
Rot. Bonds6

About 1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone

1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone (PubChem CID 97422503) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone
PubChem CID97422503
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone
SMILESCOc1ccc(C[C@H]2CN(C(=O)CS(C)(=O)=O)CC[C@H]2OC)cc1
InChIInChI=1S/C17H25NO5S/c1-22-15-6-4-13(5-7-15)10-14-11-18(9-8-16(14)23-2)17(19)12-24(3,20)21/h4-7,14,16H,8-12H2,1-3H3/t14-,16+/m0/s1
InChIKeyJGUZMABQLZYGTE-GOEBONIOSA-N
XLogP1.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone (CID 97422503) is 1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone is COc1ccc(C[C@H]2CN(C(=O)CS(C)(=O)=O)CC[C@H]2OC)cc1.
What is the InChIKey of 1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone?
The InChIKey is JGUZMABQLZYGTE-GOEBONIOSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-22-15-6-4-13(5-7-15)10-14-11-18(9-8-16(14)23-2)17(19)12-24(3,20)21/h4-7,14,16H,8-12H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone?
1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone has a molecular weight of 355.46 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 97422503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).