4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one

C23H26N2O5S — CID 2690477

IUPAC4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CN3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc(=O)oc2c1
InChIInChI=1S/C23H26N2O5S/c1-16-4-5-17(2)22(12-16)31(27,28)25-10-8-24(9-11-25)15-18-13-23(26)30-21-14-19(29-3)6-7-20(18)21/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyCRMXIORBHBNNDB-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.92
Rot. Bonds5

About 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one

4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one (PubChem CID 2690477) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one
PubChem CID2690477
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CN3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc(=O)oc2c1
InChIInChI=1S/C23H26N2O5S/c1-16-4-5-17(2)22(12-16)31(27,28)25-10-8-24(9-11-25)15-18-13-23(26)30-21-14-19(29-3)6-7-20(18)21/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyCRMXIORBHBNNDB-UHFFFAOYSA-N
XLogP2.92
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.92
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-methoxy-4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
CID 4263411
4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one
CID 55351314
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9037096
7-methoxy-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 46563126
7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one
CID 52689134
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-methoxychromen-2-one
CID 11940249
4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-2-one
CID 2657102
7-methoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 3570603
4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 111497009
1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine
CID 30858585
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one (CID 2690477) is 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one is COc1ccc2c(CN3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc(=O)oc2c1.
What is the InChIKey of 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one?
The InChIKey is CRMXIORBHBNNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-16-4-5-17(2)22(12-16)31(27,28)25-10-8-24(9-11-25)15-18-13-23(26)30-21-14-19(29-3)6-7-20(18)21/h4-7,12-14H,8-11,15H2,1-3H3.
What are the key properties of 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one?
4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one has a molecular weight of 442.54 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 2690477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).