ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate

C17H25NO4S — CID 3861154

IUPACethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C17H25NO4S/c1-4-22-17(19)15-9-11-18(12-10-15)23(20,21)16-7-5-14(6-8-16)13(2)3/h5-8,13,15H,4,9-12H2,1-3H3
InChIKeyZXLONOKTVNYYNM-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.77
Rot. Bonds5

About ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 3861154) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID3861154
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Nameethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C17H25NO4S/c1-4-22-17(19)15-9-11-18(12-10-15)23(20,21)16-7-5-14(6-8-16)13(2)3/h5-8,13,15H,4,9-12H2,1-3H3
InChIKeyZXLONOKTVNYYNM-UHFFFAOYSA-N
XLogP2.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate (CID 3861154) is ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ZXLONOKTVNYYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-4-22-17(19)15-9-11-18(12-10-15)23(20,21)16-7-5-14(6-8-16)13(2)3/h5-8,13,15H,4,9-12H2,1-3H3.
What are the key properties of ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 3861154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).