7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one

C24H26N2O6S — CID 41402895

IUPAC7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc12
InChIInChI=1S/C24H26N2O6S/c1-2-19-14-24(28)32-22-15-20(8-9-21(19)22)31-16-23(27)25-10-12-26(13-11-25)33(29,30)17-18-6-4-3-5-7-18/h3-9,14-15H,2,10-13,16-17H2,1H3
InChIKeyYUARECFCWCCVEB-UHFFFAOYSA-N
MW470.55 g/mol
LogP2.41
Rot. Bonds7

About 7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one

7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one (PubChem CID 41402895) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one.

Molecular Properties

Compound Name7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one
PubChem CID41402895
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc12
InChIInChI=1S/C24H26N2O6S/c1-2-19-14-24(28)32-22-15-20(8-9-21(19)22)31-16-23(27)25-10-12-26(13-11-25)33(29,30)17-18-6-4-3-5-7-18/h3-9,14-15H,2,10-13,16-17H2,1H3
InChIKeyYUARECFCWCCVEB-UHFFFAOYSA-N
XLogP2.41
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one
CID 171914852
2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 9298679
4-ethyl-7-[2-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 171386816
7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one
CID 1079187
7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 8806120
7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one
CID 171907681
7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one
CID 171913450
7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 7420701
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 55397085
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2695560
4-ethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 112788238
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 9020059

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one?
The IUPAC name of 7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one (CID 41402895) is 7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one.
What is the SMILES notation for 7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one?
The canonical SMILES for 7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one is CCc1cc(=O)oc2cc(OCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc12.
What is the InChIKey of 7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one?
The InChIKey is YUARECFCWCCVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-2-19-14-24(28)32-22-15-20(8-9-21(19)22)31-16-23(27)25-10-12-26(13-11-25)33(29,30)17-18-6-4-3-5-7-18/h3-9,14-15H,2,10-13,16-17H2,1H3.
What are the key properties of 7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one?
7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one has a molecular weight of 470.55 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one is sourced from PubChem (CID 41402895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).