(4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate

C16H23NO5S — CID 6473154

IUPAC(4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate
SMILESCCCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(OC)cc2)C1
InChIInChI=1S/C16H23NO5S/c1-3-11-23(19,20)17-10-4-5-13(12-17)16(18)22-15-8-6-14(21-2)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3
InChIKeyQJSOIKWFOVVTOH-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.05
Rot. Bonds6

About (4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate

(4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate (PubChem CID 6473154) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is (4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate
PubChem CID6473154
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name(4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate
SMILESCCCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(OC)cc2)C1
InChIInChI=1S/C16H23NO5S/c1-3-11-23(19,20)17-10-4-5-13(12-17)16(18)22-15-8-6-14(21-2)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3
InChIKeyQJSOIKWFOVVTOH-UHFFFAOYSA-N
XLogP2.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate?
The IUPAC name of (4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate (CID 6473154) is (4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate is CCCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(OC)cc2)C1.
What is the InChIKey of (4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate?
The InChIKey is QJSOIKWFOVVTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-3-11-23(19,20)17-10-4-5-13(12-17)16(18)22-15-8-6-14(21-2)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate?
(4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 1-propylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 6473154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).