2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C22H27NO5S — CID 18208081

IUPAC2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3ccccc3)CC2)cc1C
InChIInChI=1S/C22H27NO5S/c1-17-8-9-21(16-18(17)2)29(25,26)23-12-10-19(11-13-23)22(24)28-15-14-27-20-6-4-3-5-7-20/h3-9,16,19H,10-15H2,1-2H3
InChIKeyZUDFELGJLNWZQJ-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.33
Rot. Bonds7

About 2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 18208081) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID18208081
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3ccccc3)CC2)cc1C
InChIInChI=1S/C22H27NO5S/c1-17-8-9-21(16-18(17)2)29(25,26)23-12-10-19(11-13-23)22(24)28-15-14-27-20-6-4-3-5-7-20/h3-9,16,19H,10-15H2,1-2H3
InChIKeyZUDFELGJLNWZQJ-UHFFFAOYSA-N
XLogP3.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 18208081) is 2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3ccccc3)CC2)cc1C.
What is the InChIKey of 2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ZUDFELGJLNWZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-17-8-9-21(16-18(17)2)29(25,26)23-12-10-19(11-13-23)22(24)28-15-14-27-20-6-4-3-5-7-20/h3-9,16,19H,10-15H2,1-2H3.
What are the key properties of 2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 18208081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).