[4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol

C22H27NO4S — CID 26327587

IUPAC[4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol
SMILESCOc1cccc(CC2(CO)CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C22H27NO4S/c1-27-21-9-5-8-20(16-21)17-22(18-24)11-13-23(14-12-22)28(25,26)15-10-19-6-3-2-4-7-19/h2-10,15-16,24H,11-14,17-18H2,1H3/b15-10+
InChIKeyJBCBNCBJFWTACQ-XNTDXEJSSA-N
MW401.53 g/mol
LogP3.31
Rot. Bonds7

About [4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol

[4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol (PubChem CID 26327587) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is [4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol
PubChem CID26327587
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name[4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol
SMILESCOc1cccc(CC2(CO)CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C22H27NO4S/c1-27-21-9-5-8-20(16-21)17-22(18-24)11-13-23(14-12-22)28(25,26)15-10-19-6-3-2-4-7-19/h2-10,15-16,24H,11-14,17-18H2,1H3/b15-10+
InChIKeyJBCBNCBJFWTACQ-XNTDXEJSSA-N
XLogP3.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol with MolForge

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Related Compounds

2-(3-methoxyphenyl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 78568583
1-[2-(4-methoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 17486378
1-(4-methoxyphenyl)-4-(2-phenylethenylsulfonyl)piperazine
CID 1192953
(2,4-dimethoxyphenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9496766
1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42358459
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile
CID 9333265
1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 38083980
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
1-[(3-methoxyphenyl)methyl]cyclopropan-1-ol
CID 62669869
4-benzyl-N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 42415106
1-(2-phenoxyethyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748510

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol?
The IUPAC name of [4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol (CID 26327587) is [4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol.
What is the SMILES notation for [4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol?
The canonical SMILES for [4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol is COc1cccc(CC2(CO)CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of [4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol?
The InChIKey is JBCBNCBJFWTACQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-27-21-9-5-8-20(16-21)17-22(18-24)11-13-23(14-12-22)28(25,26)15-10-19-6-3-2-4-7-19/h2-10,15-16,24H,11-14,17-18H2,1H3/b15-10+.
What are the key properties of [4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol?
[4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol has a molecular weight of 401.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanol is sourced from PubChem (CID 26327587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).