ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

C17H23NO6S — CID 651852

IUPACethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C17H23NO6S/c1-3-23-16(19)13-5-7-15(8-6-13)25(21,22)18-11-9-14(10-12-18)17(20)24-4-2/h5-8,14H,3-4,9-12H2,1-2H3
InChIKeyVYPNKRIHLXIPGI-UHFFFAOYSA-N
MW369.44 g/mol
LogP1.83
Rot. Bonds6

About ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 651852) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID651852
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Nameethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C17H23NO6S/c1-3-23-16(19)13-5-7-15(8-6-13)25(21,22)18-11-9-14(10-12-18)17(20)24-4-2/h5-8,14H,3-4,9-12H2,1-2H3
InChIKeyVYPNKRIHLXIPGI-UHFFFAOYSA-N
XLogP1.83
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (CID 651852) is ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is VYPNKRIHLXIPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-3-23-16(19)13-5-7-15(8-6-13)25(21,22)18-11-9-14(10-12-18)17(20)24-4-2/h5-8,14H,3-4,9-12H2,1-2H3.
What are the key properties of ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 651852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).