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

C16H21NO6S — CID 653545

IUPACethyl 1-(4-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C16H21NO6S/c1-3-23-16(19)13-8-10-17(11-9-13)24(20,21)14-6-4-12(5-7-14)15(18)22-2/h4-7,13H,3,8-11H2,1-2H3
InChIKeyWZFSSFJYINWXLB-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.44
Rot. Bonds5

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

ethyl 1-(4-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 653545) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is ethyl 1-(4-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID653545
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Nameethyl 1-(4-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C16H21NO6S/c1-3-23-16(19)13-8-10-17(11-9-13)24(20,21)14-6-4-12(5-7-14)15(18)22-2/h4-7,13H,3,8-11H2,1-2H3
InChIKeyWZFSSFJYINWXLB-UHFFFAOYSA-N
XLogP1.44
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (CID 653545) is ethyl 1-(4-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)OC)cc2)CC1.
What is the InChIKey of ethyl 1-(4-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is WZFSSFJYINWXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-3-23-16(19)13-8-10-17(11-9-13)24(20,21)14-6-4-12(5-7-14)15(18)22-2/h4-7,13H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-(4-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(4-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 653545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).