piperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate

C27H35NO5S — CID 89266924

IUPACpiperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)OC(C(=O)OCC2CCNCC2)(c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C27H35NO5S/c1-21-12-14-25(15-13-21)34(30,31)33-27(23-8-4-2-5-9-23,24-10-6-3-7-11-24)26(29)32-20-22-16-18-28-19-17-22/h2,4-5,8-9,12-15,22,24,28H,3,6-7,10-11,16-20H2,1H3
InChIKeyLQBONEZCFBMMMU-UHFFFAOYSA-N
MW485.65 g/mol
LogP4.72
Rot. Bonds8

About piperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate

piperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate (PubChem CID 89266924) has the molecular formula C27H35NO5S and a molecular weight of 485.65 g/mol. Its IUPAC name is piperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate.

Molecular Properties

Compound Namepiperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
PubChem CID89266924
Molecular FormulaC27H35NO5S
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC Namepiperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)OC(C(=O)OCC2CCNCC2)(c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C27H35NO5S/c1-21-12-14-25(15-13-21)34(30,31)33-27(23-8-4-2-5-9-23,24-10-6-3-7-11-24)26(29)32-20-22-16-18-28-19-17-22/h2,4-5,8-9,12-15,22,24,28H,3,6-7,10-11,16-20H2,1H3
InChIKeyLQBONEZCFBMMMU-UHFFFAOYSA-N
XLogP4.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate?
The IUPAC name of piperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate (CID 89266924) is piperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate.
What is the SMILES notation for piperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate?
The canonical SMILES for piperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate is Cc1ccc(S(=O)(=O)OC(C(=O)OCC2CCNCC2)(c2ccccc2)C2CCCCC2)cc1.
What is the InChIKey of piperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate?
The InChIKey is LQBONEZCFBMMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5S/c1-21-12-14-25(15-13-21)34(30,31)33-27(23-8-4-2-5-9-23,24-10-6-3-7-11-24)26(29)32-20-22-16-18-28-19-17-22/h2,4-5,8-9,12-15,22,24,28H,3,6-7,10-11,16-20H2,1H3.
What are the key properties of piperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate?
piperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate has a molecular weight of 485.65 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate is sourced from PubChem (CID 89266924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).