2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one

C21H33NO6S2 — CID 70575487

IUPAC2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCCN(CC)CCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C21H33NO6S2/c1-5-22(6-2)14-12-21(13-16-30(4,26)27)20(23)18(11-15-29(3,24)25)17-9-7-8-10-19(17)28-21/h7-10,18H,5-6,11-16H2,1-4H3
InChIKeyOZQWUXOOZUEJTC-UHFFFAOYSA-N
MW459.63 g/mol
LogP2.07
Rot. Bonds11

About 2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one

2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (PubChem CID 70575487) has the molecular formula C21H33NO6S2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
PubChem CID70575487
Molecular FormulaC21H33NO6S2
Molecular Weight459.63 g/mol
Exact Mass459.17
IUPAC Name2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCCN(CC)CCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C21H33NO6S2/c1-5-22(6-2)14-12-21(13-16-30(4,26)27)20(23)18(11-15-29(3,24)25)17-9-7-8-10-19(17)28-21/h7-10,18H,5-6,11-16H2,1-4H3
InChIKeyOZQWUXOOZUEJTC-UHFFFAOYSA-N
XLogP2.07
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The IUPAC name of 2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (CID 70575487) is 2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.
What is the SMILES notation for 2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The canonical SMILES for 2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is CCN(CC)CCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O.
What is the InChIKey of 2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The InChIKey is OZQWUXOOZUEJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO6S2/c1-5-22(6-2)14-12-21(13-16-30(4,26)27)20(23)18(11-15-29(3,24)25)17-9-7-8-10-19(17)28-21/h7-10,18H,5-6,11-16H2,1-4H3.
What are the key properties of 2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one has a molecular weight of 459.63 g/mol, XLogP of 2.07, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is sourced from PubChem (CID 70575487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).