1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine

C27H35NO3S — CID 58772228

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine
SMILESCCS(=O)(=O)c1ccc(-c2ccc(OC)c(C3CCN(C4CC5CCC4C5)CC3)c2)cc1
InChIInChI=1S/C27H35NO3S/c1-3-32(29,30)24-9-6-20(7-10-24)22-8-11-27(31-2)25(18-22)21-12-14-28(15-13-21)26-17-19-4-5-23(26)16-19/h6-11,18-19,21,23,26H,3-5,12-17H2,1-2H3
InChIKeyOFORWXYPZZZNNQ-UHFFFAOYSA-N
MW453.65 g/mol
LogP5.52
Rot. Bonds6

About 1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine

1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine (PubChem CID 58772228) has the molecular formula C27H35NO3S and a molecular weight of 453.65 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine
PubChem CID58772228
Molecular FormulaC27H35NO3S
Molecular Weight453.65 g/mol
Exact Mass453.23
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine
SMILESCCS(=O)(=O)c1ccc(-c2ccc(OC)c(C3CCN(C4CC5CCC4C5)CC3)c2)cc1
InChIInChI=1S/C27H35NO3S/c1-3-32(29,30)24-9-6-20(7-10-24)22-8-11-27(31-2)25(18-22)21-12-14-28(15-13-21)26-17-19-4-5-23(26)16-19/h6-11,18-19,21,23,26H,3-5,12-17H2,1-2H3
InChIKeyOFORWXYPZZZNNQ-UHFFFAOYSA-N
XLogP5.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline
CID 88979595
N-[4-[3-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]acetamide
CID 58772355
1-[(2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methoxyphenyl)phenyl]piperidine
CID 58772181
1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine
CID 58772199
1-[(2R)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine
CID 11703842
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine
CID 70795098
1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,5-dimethoxyphenyl)piperidine
CID 58772326
1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one
CID 58771961
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,5-difluorophenyl)-2-methoxyphenyl]piperidine
CID 58772399
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine
CID 58772124
1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one
CID 66970812
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine
CID 66970923

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine (CID 58772228) is 1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine is CCS(=O)(=O)c1ccc(-c2ccc(OC)c(C3CCN(C4CC5CCC4C5)CC3)c2)cc1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine?
The InChIKey is OFORWXYPZZZNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3S/c1-3-32(29,30)24-9-6-20(7-10-24)22-8-11-27(31-2)25(18-22)21-12-14-28(15-13-21)26-17-19-4-5-23(26)16-19/h6-11,18-19,21,23,26H,3-5,12-17H2,1-2H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine?
1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine has a molecular weight of 453.65 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine is sourced from PubChem (CID 58772228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).