4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

C22H31N3O5S — CID 55601008

IUPAC4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(S(=O)(=O)N4CC(C)OC(C)C4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C22H31N3O5S/c1-15-5-6-20-19(11-21(26)30-22(20)18(15)4)14-23-7-9-24(10-8-23)31(27,28)25-12-16(2)29-17(3)13-25/h5-6,11,16-17H,7-10,12-14H2,1-4H3
InChIKeyMXGMEOQXJYILOH-UHFFFAOYSA-N
MW449.57 g/mol
LogP1.88
Rot. Bonds4

About 4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (PubChem CID 55601008) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
PubChem CID55601008
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(S(=O)(=O)N4CC(C)OC(C)C4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C22H31N3O5S/c1-15-5-6-20-19(11-21(26)30-22(20)18(15)4)14-23-7-9-24(10-8-23)31(27,28)25-12-16(2)29-17(3)13-25/h5-6,11,16-17H,7-10,12-14H2,1-4H3
InChIKeyMXGMEOQXJYILOH-UHFFFAOYSA-N
XLogP1.88
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 51.88
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

7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2690511
7,8-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 2044963
4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 9261901
7,8-dimethyl-4-[(6-methyl-1-oxo-1,4-thiazepan-4-yl)methyl]chromen-2-one
CID 119035625
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2099268
4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
CID 2450878
7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 25471764
7,8-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one
CID 3924084
N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
CID 55498462
2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 46405709
ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
CID 16554670
2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 55626202

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (CID 55601008) is 4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CN3CCN(S(=O)(=O)N4CC(C)OC(C)C4)CC3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is MXGMEOQXJYILOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-15-5-6-20-19(11-21(26)30-22(20)18(15)4)14-23-7-9-24(10-8-23)31(27,28)25-12-16(2)29-17(3)13-25/h5-6,11,16-17H,7-10,12-14H2,1-4H3.
What are the key properties of 4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 449.57 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 55601008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).