ethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate

C17H19NO6S — CID 6493475

IUPACethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1
InChIInChI=1S/C17H19NO6S/c1-2-23-17(20)12-7-9-18(10-8-12)25(21,22)14-4-5-15-13(11-14)3-6-16(19)24-15/h3-6,11-12H,2,7-10H2,1H3
InChIKeyMHIACCDLRGIIKL-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.76
Rot. Bonds4

About ethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate

ethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate (PubChem CID 6493475) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is ethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate
PubChem CID6493475
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Nameethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1
InChIInChI=1S/C17H19NO6S/c1-2-23-17(20)12-7-9-18(10-8-12)25(21,22)14-4-5-15-13(11-14)3-6-16(19)24-15/h3-6,11-12H,2,7-10H2,1H3
InChIKeyMHIACCDLRGIIKL-UHFFFAOYSA-N
XLogP1.76
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate (CID 6493475) is ethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1.
What is the InChIKey of ethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate?
The InChIKey is MHIACCDLRGIIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-2-23-17(20)12-7-9-18(10-8-12)25(21,22)14-4-5-15-13(11-14)3-6-16(19)24-15/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of ethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate has a molecular weight of 365.41 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 6493475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).