7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one

C24H27N2O4S+ — CID 2690568

IUPAC7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(C[NH+]3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C24H26N2O4S/c1-18-8-9-22-21(16-23(27)30-24(22)19(18)2)17-25-11-13-26(14-12-25)31(28,29)15-10-20-6-4-3-5-7-20/h3-10,15-16H,11-14,17H2,1-2H3/p+1/b15-10+
InChIKeyLUBVTSKHSVTLAJ-XNTDXEJSSA-O
MW439.56 g/mol
LogP2.11
Rot. Bonds5

About 7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one

7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one (PubChem CID 2690568) has the molecular formula C24H27N2O4S+ and a molecular weight of 439.56 g/mol. Its IUPAC name is 7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one
PubChem CID2690568
Molecular FormulaC24H27N2O4S+
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(C[NH+]3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C24H26N2O4S/c1-18-8-9-22-21(16-23(27)30-24(22)19(18)2)17-25-11-13-26(14-12-25)31(28,29)15-10-20-6-4-3-5-7-20/h3-10,15-16H,11-14,17H2,1-2H3/p+1/b15-10+
InChIKeyLUBVTSKHSVTLAJ-XNTDXEJSSA-O
XLogP2.11
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one with MolForge

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Related Compounds

4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2437872
1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8689650
4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one
CID 11940283
(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9256336
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2045079
N-[(2-methylphenyl)methyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689677
1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone
CID 8748926
5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole
CID 8748661
1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748482
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
7,8-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 2044963
7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2690511

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one?
The IUPAC name of 7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one (CID 2690568) is 7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one is Cc1ccc2c(C[NH+]3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc(=O)oc2c1C.
What is the InChIKey of 7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one?
The InChIKey is LUBVTSKHSVTLAJ-XNTDXEJSSA-O. The full InChI is InChI=1S/C24H26N2O4S/c1-18-8-9-22-21(16-23(27)30-24(22)19(18)2)17-25-11-13-26(14-12-25)31(28,29)15-10-20-6-4-3-5-7-20/h3-10,15-16H,11-14,17H2,1-2H3/p+1/b15-10+.
What are the key properties of 7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one?
7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one has a molecular weight of 439.56 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 2690568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).