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

C23H37NO6S2 — CID 70575790

IUPAC2-[3-(diethylamino)propyl]-2-methyl-3,3-bis(2-methylsulfonylethyl)chromen-4-one
SMILESCCN(CC)CCCC1(C)Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C23H37NO6S2/c1-6-24(7-2)16-10-13-22(3)23(14-17-31(4,26)27,15-18-32(5,28)29)21(25)19-11-8-9-12-20(19)30-22/h8-9,11-12H,6-7,10,13-18H2,1-5H3
InChIKeyVFAOMINBPGFJNZ-UHFFFAOYSA-N
MW487.68 g/mol
LogP3.00
Rot. Bonds12

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

2-[3-(diethylamino)propyl]-2-methyl-3,3-bis(2-methylsulfonylethyl)chromen-4-one (PubChem CID 70575790) has the molecular formula C23H37NO6S2 and a molecular weight of 487.68 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl]-2-methyl-3,3-bis(2-methylsulfonylethyl)chromen-4-one.

Molecular Properties

Compound Name2-[3-(diethylamino)propyl]-2-methyl-3,3-bis(2-methylsulfonylethyl)chromen-4-one
PubChem CID70575790
Molecular FormulaC23H37NO6S2
Molecular Weight487.68 g/mol
Exact Mass487.21
IUPAC Name2-[3-(diethylamino)propyl]-2-methyl-3,3-bis(2-methylsulfonylethyl)chromen-4-one
SMILESCCN(CC)CCCC1(C)Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O
InChIInChI=1S/C23H37NO6S2/c1-6-24(7-2)16-10-13-22(3)23(14-17-31(4,26)27,15-18-32(5,28)29)21(25)19-11-8-9-12-20(19)30-22/h8-9,11-12H,6-7,10,13-18H2,1-5H3
InChIKeyVFAOMINBPGFJNZ-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-Oxochromen-2-yl)methyl piperidine-1-carbodithioate
CID 44225929
1'-(Methylsulfonyl)spiro[chromane-2,4'-piperidin]-4-one
CID 7260657
1'-(Ethanesulfonyl)-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one
CID 7260658
Oxo-4-oxospiro[chroman-2,4'-piperidin]-1'-yl(propyl)-lambda-sulfaniumolate
CID 7260659
2-(4-(methylsulfonyl)piperidine-1-carbonyl)-4H-chromen-4-one
CID 71805683
6-Fluoro-1'-methanesulfonyl-3H-spiro[1-benzopyran-2,4'-piperidin]-4-one
CID 46959815
1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100758872
1'-[(4-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100758878
6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759482
6-tert-butyl-1'-[(4-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759489
1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760252
1'-ethylsulfonyl-8-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100761391

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propyl]-2-methyl-3,3-bis(2-methylsulfonylethyl)chromen-4-one?
The IUPAC name of 2-[3-(diethylamino)propyl]-2-methyl-3,3-bis(2-methylsulfonylethyl)chromen-4-one (CID 70575790) is 2-[3-(diethylamino)propyl]-2-methyl-3,3-bis(2-methylsulfonylethyl)chromen-4-one.
What is the SMILES notation for 2-[3-(diethylamino)propyl]-2-methyl-3,3-bis(2-methylsulfonylethyl)chromen-4-one?
The canonical SMILES for 2-[3-(diethylamino)propyl]-2-methyl-3,3-bis(2-methylsulfonylethyl)chromen-4-one is CCN(CC)CCCC1(C)Oc2ccccc2C(=O)C1(CCS(C)(=O)=O)CCS(C)(=O)=O.
What is the InChIKey of 2-[3-(diethylamino)propyl]-2-methyl-3,3-bis(2-methylsulfonylethyl)chromen-4-one?
The InChIKey is VFAOMINBPGFJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO6S2/c1-6-24(7-2)16-10-13-22(3)23(14-17-31(4,26)27,15-18-32(5,28)29)21(25)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-3,3-bis(2-methylsulfonylethyl)chromen-4-one?
2-[3-(diethylamino)propyl]-2-methyl-3,3-bis(2-methylsulfonylethyl)chromen-4-one has a molecular weight of 487.68 g/mol, XLogP of 3.00, 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-3,3-bis(2-methylsulfonylethyl)chromen-4-one is sourced from PubChem (CID 70575790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).