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

C23H37NO6S2 — CID 70575791

IUPAC2-[3-(diethylamino)propyl]-2-methyl-4,4-bis(2-methylsulfonylethyl)chromen-3-one
SMILESCCN(CC)CCCC1(C)Oc2ccccc2C(CCS(C)(=O)=O)(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C23H37NO6S2/c1-6-24(7-2)16-10-13-22(3)21(25)23(14-17-31(4,26)27,15-18-32(5,28)29)19-11-8-9-12-20(19)30-22/h8-9,11-12H,6-7,10,13-18H2,1-5H3
InChIKeyNFIJYPKCPPVPKS-UHFFFAOYSA-N
MW487.68 g/mol
LogP2.64
Rot. Bonds12

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

2-[3-(diethylamino)propyl]-2-methyl-4,4-bis(2-methylsulfonylethyl)chromen-3-one (PubChem CID 70575791) has the molecular formula C23H37NO6S2 and a molecular weight of 487.68 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl]-2-methyl-4,4-bis(2-methylsulfonylethyl)chromen-3-one.

Molecular Properties

Compound Name2-[3-(diethylamino)propyl]-2-methyl-4,4-bis(2-methylsulfonylethyl)chromen-3-one
PubChem CID70575791
Molecular FormulaC23H37NO6S2
Molecular Weight487.68 g/mol
Exact Mass487.21
IUPAC Name2-[3-(diethylamino)propyl]-2-methyl-4,4-bis(2-methylsulfonylethyl)chromen-3-one
SMILESCCN(CC)CCCC1(C)Oc2ccccc2C(CCS(C)(=O)=O)(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C23H37NO6S2/c1-6-24(7-2)16-10-13-22(3)21(25)23(14-17-31(4,26)27,15-18-32(5,28)29)19-11-8-9-12-20(19)30-22/h8-9,11-12H,6-7,10,13-18H2,1-5H3
InChIKeyNFIJYPKCPPVPKS-UHFFFAOYSA-N
XLogP2.64
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.68
LogP ≤ 52.64
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]-2-methyl-4,4-bis(2-methylsulfonylethyl)chromen-3-one?
The IUPAC name of 2-[3-(diethylamino)propyl]-2-methyl-4,4-bis(2-methylsulfonylethyl)chromen-3-one (CID 70575791) is 2-[3-(diethylamino)propyl]-2-methyl-4,4-bis(2-methylsulfonylethyl)chromen-3-one.
What is the SMILES notation for 2-[3-(diethylamino)propyl]-2-methyl-4,4-bis(2-methylsulfonylethyl)chromen-3-one?
The canonical SMILES for 2-[3-(diethylamino)propyl]-2-methyl-4,4-bis(2-methylsulfonylethyl)chromen-3-one is CCN(CC)CCCC1(C)Oc2ccccc2C(CCS(C)(=O)=O)(CCS(C)(=O)=O)C1=O.
What is the InChIKey of 2-[3-(diethylamino)propyl]-2-methyl-4,4-bis(2-methylsulfonylethyl)chromen-3-one?
The InChIKey is NFIJYPKCPPVPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO6S2/c1-6-24(7-2)16-10-13-22(3)21(25)23(14-17-31(4,26)27,15-18-32(5,28)29)19-11-8-9-12-20(19)30-22/h8-9,11-12H,6-7,10,13-18H2,1-5H3.
What are the key properties of 2-[3-(diethylamino)propyl]-2-methyl-4,4-bis(2-methylsulfonylethyl)chromen-3-one?
2-[3-(diethylamino)propyl]-2-methyl-4,4-bis(2-methylsulfonylethyl)chromen-3-one has a molecular weight of 487.68 g/mol, XLogP of 2.64, 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]-2-methyl-4,4-bis(2-methylsulfonylethyl)chromen-3-one is sourced from PubChem (CID 70575791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).