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

C20H31NO6S2 — CID 70575700

IUPAC2-[3-(dimethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCN(C)CCCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C20H31NO6S2/c1-21(2)13-7-11-20(12-15-29(4,25)26)19(22)17(10-14-28(3,23)24)16-8-5-6-9-18(16)27-20/h5-6,8-9,17H,7,10-15H2,1-4H3
InChIKeyRLLQZZGKSICPOO-UHFFFAOYSA-N
MW445.60 g/mol
LogP1.68
Rot. Bonds10

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

2-[3-(dimethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (PubChem CID 70575700) has the molecular formula C20H31NO6S2 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
PubChem CID70575700
Molecular FormulaC20H31NO6S2
Molecular Weight445.60 g/mol
Exact Mass445.16
IUPAC Name2-[3-(dimethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCN(C)CCCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C20H31NO6S2/c1-21(2)13-7-11-20(12-15-29(4,25)26)19(22)17(10-14-28(3,23)24)16-8-5-6-9-18(16)27-20/h5-6,8-9,17H,7,10-15H2,1-4H3
InChIKeyRLLQZZGKSICPOO-UHFFFAOYSA-N
XLogP1.68
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The IUPAC name of 2-[3-(dimethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (CID 70575700) is 2-[3-(dimethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is CN(C)CCCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The InChIKey is RLLQZZGKSICPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO6S2/c1-21(2)13-7-11-20(12-15-29(4,25)26)19(22)17(10-14-28(3,23)24)16-8-5-6-9-18(16)27-20/h5-6,8-9,17H,7,10-15H2,1-4H3.
What are the key properties of 2-[3-(dimethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
2-[3-(dimethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one has a molecular weight of 445.60 g/mol, XLogP of 1.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is sourced from PubChem (CID 70575700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).