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

C19H29NO6S2 — CID 70574567

IUPAC2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCN(C)CCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C19H29NO6S2/c1-20(2)12-10-19(11-14-28(4,24)25)18(21)16(9-13-27(3,22)23)15-7-5-6-8-17(15)26-19/h5-8,16H,9-14H2,1-4H3
InChIKeyBPPWKRNEXXNQHG-UHFFFAOYSA-N
MW431.58 g/mol
LogP1.29
Rot. Bonds9

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

2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (PubChem CID 70574567) has the molecular formula C19H29NO6S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
PubChem CID70574567
Molecular FormulaC19H29NO6S2
Molecular Weight431.58 g/mol
Exact Mass431.14
IUPAC Name2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCN(C)CCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C19H29NO6S2/c1-20(2)12-10-19(11-14-28(4,24)25)18(21)16(9-13-27(3,22)23)15-7-5-6-8-17(15)26-19/h5-8,16H,9-14H2,1-4H3
InChIKeyBPPWKRNEXXNQHG-UHFFFAOYSA-N
XLogP1.29
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (CID 70574567) is 2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is CN(C)CCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The InChIKey is BPPWKRNEXXNQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6S2/c1-20(2)12-10-19(11-14-28(4,24)25)18(21)16(9-13-27(3,22)23)15-7-5-6-8-17(15)26-19/h5-8,16H,9-14H2,1-4H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one has a molecular weight of 431.58 g/mol, XLogP of 1.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is sourced from PubChem (CID 70574567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).