ethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate

C17H25NO4S — CID 3724437

IUPACethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCCc1ccc(S(=O)(=O)N2CCCC(C(=O)OCC)C2)cc1
InChIInChI=1S/C17H25NO4S/c1-3-6-14-8-10-16(11-9-14)23(20,21)18-12-5-7-15(13-18)17(19)22-4-2/h8-11,15H,3-7,12-13H2,1-2H3
InChIKeyJSOKDMVKEPGWKW-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.60
Rot. Bonds6

About ethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate

ethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 3724437) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID3724437
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Nameethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCCc1ccc(S(=O)(=O)N2CCCC(C(=O)OCC)C2)cc1
InChIInChI=1S/C17H25NO4S/c1-3-6-14-8-10-16(11-9-14)23(20,21)18-12-5-7-15(13-18)17(19)22-4-2/h8-11,15H,3-7,12-13H2,1-2H3
InChIKeyJSOKDMVKEPGWKW-UHFFFAOYSA-N
XLogP2.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate (CID 3724437) is ethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate is CCCc1ccc(S(=O)(=O)N2CCCC(C(=O)OCC)C2)cc1.
What is the InChIKey of ethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is JSOKDMVKEPGWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-3-6-14-8-10-16(11-9-14)23(20,21)18-12-5-7-15(13-18)17(19)22-4-2/h8-11,15H,3-7,12-13H2,1-2H3.
What are the key properties of ethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3724437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).