2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine

C22H35NO6S2 — CID 70574974

IUPAC2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine
SMILESC1CCNCC1.CCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C17H24O6S2.C5H11N/c1-4-17(10-12-25(3,21)22)16(18)14(9-11-24(2,19)20)13-7-5-6-8-15(13)23-17;1-2-4-6-5-3-1/h5-8,14H,4,9-12H2,1-3H3;6H,1-5H2
InChIKeyZEUFQCQEEHKCHM-UHFFFAOYSA-N
MW473.66 g/mol
LogP2.51
Rot. Bonds7

About 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine

2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine (PubChem CID 70574974) has the molecular formula C22H35NO6S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine.

Molecular Properties

Compound Name2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine
PubChem CID70574974
Molecular FormulaC22H35NO6S2
Molecular Weight473.66 g/mol
Exact Mass473.19
IUPAC Name2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine
SMILESC1CCNCC1.CCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C17H24O6S2.C5H11N/c1-4-17(10-12-25(3,21)22)16(18)14(9-11-24(2,19)20)13-7-5-6-8-15(13)23-17;1-2-4-6-5-3-1/h5-8,14H,4,9-12H2,1-3H3;6H,1-5H2
InChIKeyZEUFQCQEEHKCHM-UHFFFAOYSA-N
XLogP2.51
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine?
The IUPAC name of 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine (CID 70574974) is 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine.
What is the SMILES notation for 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine?
The canonical SMILES for 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine is C1CCNCC1.CCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O.
What is the InChIKey of 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine?
The InChIKey is ZEUFQCQEEHKCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6S2.C5H11N/c1-4-17(10-12-25(3,21)22)16(18)14(9-11-24(2,19)20)13-7-5-6-8-15(13)23-17;1-2-4-6-5-3-1/h5-8,14H,4,9-12H2,1-3H3;6H,1-5H2.
What are the key properties of 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine?
2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine has a molecular weight of 473.66 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine is sourced from PubChem (CID 70574974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).