1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine

C27H37NO2S — CID 10203593

IUPAC1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine
SMILESCOc1ccc(S(=O)c2ccc(C(C)(C)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C27H37NO2S/c1-27(2,22-17-19-28(20-18-22)23-7-5-4-6-8-23)21-9-13-25(14-10-21)31(29)26-15-11-24(30-3)12-16-26/h9-16,22-23H,4-8,17-20H2,1-3H3
InChIKeyZYSHXSGJEJGTKS-UHFFFAOYSA-N
MW439.67 g/mol
LogP6.18
Rot. Bonds6

About 1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine

1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine (PubChem CID 10203593) has the molecular formula C27H37NO2S and a molecular weight of 439.67 g/mol. Its IUPAC name is 1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine.

Molecular Properties

Compound Name1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine
PubChem CID10203593
Molecular FormulaC27H37NO2S
Molecular Weight439.67 g/mol
Exact Mass439.25
IUPAC Name1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine
SMILESCOc1ccc(S(=O)c2ccc(C(C)(C)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C27H37NO2S/c1-27(2,22-17-19-28(20-18-22)23-7-5-4-6-8-23)21-9-13-25(14-10-21)31(29)26-15-11-24(30-3)12-16-26/h9-16,22-23H,4-8,17-20H2,1-3H3
InChIKeyZYSHXSGJEJGTKS-UHFFFAOYSA-N
XLogP6.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine?
The IUPAC name of 1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine (CID 10203593) is 1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine.
What is the SMILES notation for 1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine?
The canonical SMILES for 1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine is COc1ccc(S(=O)c2ccc(C(C)(C)C3CCN(C4CCCCC4)CC3)cc2)cc1.
What is the InChIKey of 1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine?
The InChIKey is ZYSHXSGJEJGTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO2S/c1-27(2,22-17-19-28(20-18-22)23-7-5-4-6-8-23)21-9-13-25(14-10-21)31(29)26-15-11-24(30-3)12-16-26/h9-16,22-23H,4-8,17-20H2,1-3H3.
What are the key properties of 1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine?
1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine has a molecular weight of 439.67 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[2-[4-(4-methoxyphenyl)sulfinylphenyl]propan-2-yl]piperidine is sourced from PubChem (CID 10203593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).