5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one

C28H30N2O7S2 — CID 151834663

IUPAC5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(C3=NS(=O)(=O)NC(=O)C3)cc2)c1
InChIInChI=1S/C28H30N2O7S2/c1-19-14-25(36-12-5-13-38(3,32)33)15-20(2)28(19)23-7-4-6-21(16-23)18-37-24-10-8-22(9-11-24)26-17-27(31)30-39(34,35)29-26/h4,6-11,14-16H,5,12-13,17-18H2,1-3H3,(H,30,31)
InChIKeySFJZZDSXUPMZHE-UHFFFAOYSA-N
MW570.69 g/mol
LogP3.92
Rot. Bonds10

About 5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one

5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one (PubChem CID 151834663) has the molecular formula C28H30N2O7S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is 5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one.

Molecular Properties

Compound Name5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one
PubChem CID151834663
Molecular FormulaC28H30N2O7S2
Molecular Weight570.69 g/mol
Exact Mass570.15
IUPAC Name5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(C3=NS(=O)(=O)NC(=O)C3)cc2)c1
InChIInChI=1S/C28H30N2O7S2/c1-19-14-25(36-12-5-13-38(3,32)33)15-20(2)28(19)23-7-4-6-21(16-23)18-37-24-10-8-22(9-11-24)26-17-27(31)30-39(34,35)29-26/h4,6-11,14-16H,5,12-13,17-18H2,1-3H3,(H,30,31)
InChIKeySFJZZDSXUPMZHE-UHFFFAOYSA-N
XLogP3.92
TPSA128.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]prop-1-en-2-ol
CID 129156077
2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71696726
3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
CID 72695571
4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid
CID 91663309
6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran
CID 141318546
5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one
CID 123451038
[2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate
CID 59342573
3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 58903105
[(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate
CID 91458798
2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 121471794
N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide
CID 118398659

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one?
The IUPAC name of 5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one (CID 151834663) is 5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one.
What is the SMILES notation for 5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one?
The canonical SMILES for 5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(C3=NS(=O)(=O)NC(=O)C3)cc2)c1.
What is the InChIKey of 5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one?
The InChIKey is SFJZZDSXUPMZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O7S2/c1-19-14-25(36-12-5-13-38(3,32)33)15-20(2)28(19)23-7-4-6-21(16-23)18-37-24-10-8-22(9-11-24)26-17-27(31)30-39(34,35)29-26/h4,6-11,14-16H,5,12-13,17-18H2,1-3H3,(H,30,31).
What are the key properties of 5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one?
5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one has a molecular weight of 570.69 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one is sourced from PubChem (CID 151834663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).