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

C22H35NO6S2 — CID 70575616

IUPAC2-[3-(diethylamino)propyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
SMILESCCN(CC)CCCC1Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C22H35NO6S2/c1-5-23(6-2)15-9-12-20-22(13-16-30(3,25)26,14-17-31(4,27)28)21(24)18-10-7-8-11-19(18)29-20/h7-8,10-11,20H,5-6,9,12-17H2,1-4H3
InChIKeyILCOLUXLPWSILT-UHFFFAOYSA-N
MW473.66 g/mol
LogP2.61
Rot. Bonds12

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

2-[3-(diethylamino)propyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one (PubChem CID 70575616) has the molecular formula C22H35NO6S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one.

Molecular Properties

Compound Name2-[3-(diethylamino)propyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
PubChem CID70575616
Molecular FormulaC22H35NO6S2
Molecular Weight473.66 g/mol
Exact Mass473.19
IUPAC Name2-[3-(diethylamino)propyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
SMILESCCN(CC)CCCC1Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C22H35NO6S2/c1-5-23(6-2)15-9-12-20-22(13-16-30(3,25)26,14-17-31(4,27)28)21(24)18-10-7-8-11-19(18)29-20/h7-8,10-11,20H,5-6,9,12-17H2,1-4H3
InChIKeyILCOLUXLPWSILT-UHFFFAOYSA-N
XLogP2.61
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
The IUPAC name of 2-[3-(diethylamino)propyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one (CID 70575616) is 2-[3-(diethylamino)propyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one.
What is the SMILES notation for 2-[3-(diethylamino)propyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
The canonical SMILES for 2-[3-(diethylamino)propyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one is CCN(CC)CCCC1Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O.
What is the InChIKey of 2-[3-(diethylamino)propyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
The InChIKey is ILCOLUXLPWSILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6S2/c1-5-23(6-2)15-9-12-20-22(13-16-30(3,25)26,14-17-31(4,27)28)21(24)18-10-7-8-11-19(18)29-20/h7-8,10-11,20H,5-6,9,12-17H2,1-4H3.
What are the key properties of 2-[3-(diethylamino)propyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one?
2-[3-(diethylamino)propyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one has a molecular weight of 473.66 g/mol, XLogP of 2.61, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one is sourced from PubChem (CID 70575616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).