5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one

C30H30N2O5S2 — CID 46103588

IUPAC5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
SMILESCSc1ccc(COc2coc(CN3CCN(S(=O)(=O)c4cccc(-c5ccccc5)c4)CC3)cc2=O)cc1
InChIInChI=1S/C30H30N2O5S2/c1-38-27-12-10-23(11-13-27)21-37-30-22-36-26(19-29(30)33)20-31-14-16-32(17-15-31)39(34,35)28-9-5-8-25(18-28)24-6-3-2-4-7-24/h2-13,18-19,22H,14-17,20-21H2,1H3
InChIKeyPIPDUOUNYIDUJL-UHFFFAOYSA-N
MW562.71 g/mol
LogP5.11
Rot. Bonds9

About 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one

5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one (PubChem CID 46103588) has the molecular formula C30H30N2O5S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
PubChem CID46103588
Molecular FormulaC30H30N2O5S2
Molecular Weight562.71 g/mol
Exact Mass562.16
IUPAC Name5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
SMILESCSc1ccc(COc2coc(CN3CCN(S(=O)(=O)c4cccc(-c5ccccc5)c4)CC3)cc2=O)cc1
InChIInChI=1S/C30H30N2O5S2/c1-38-27-12-10-23(11-13-27)21-37-30-22-36-26(19-29(30)33)20-31-14-16-32(17-15-31)39(34,35)28-9-5-8-25(18-28)24-6-3-2-4-7-24/h2-13,18-19,22H,14-17,20-21H2,1H3
InChIKeyPIPDUOUNYIDUJL-UHFFFAOYSA-N
XLogP5.11
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103515
2-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
CID 46103589
2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
CID 46103480
2-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084144
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46084124
2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one
CID 46103505
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one
CID 46103504
2-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46084149
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one
CID 135152118
1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 8744978
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide
CID 135151983

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one (CID 46103588) is 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one is CSc1ccc(COc2coc(CN3CCN(S(=O)(=O)c4cccc(-c5ccccc5)c4)CC3)cc2=O)cc1.
What is the InChIKey of 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one?
The InChIKey is PIPDUOUNYIDUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5S2/c1-38-27-12-10-23(11-13-27)21-37-30-22-36-26(19-29(30)33)20-31-14-16-32(17-15-31)39(34,35)28-9-5-8-25(18-28)24-6-3-2-4-7-24/h2-13,18-19,22H,14-17,20-21H2,1H3.
What are the key properties of 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one?
5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one has a molecular weight of 562.71 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfanylphenyl)methoxy]-2-[[4-(3-phenylphenyl)sulfonylpiperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46103588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).