methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate

C24H28N2O5S — CID 163249478

IUPACmethyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate
SMILESCOC(=O)CCCCCCCc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H28N2O5S/c1-30-22(27)13-9-4-2-3-8-12-21-23(18-14-16-20(17-15-18)32(25,28)29)24(26-31-21)19-10-6-5-7-11-19/h5-7,10-11,14-17H,2-4,8-9,12-13H2,1H3,(H2,25,28,29)
InChIKeyMPTBXHHADZDRER-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.71
Rot. Bonds11

About methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate

methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate (PubChem CID 163249478) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate
PubChem CID163249478
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Namemethyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate
SMILESCOC(=O)CCCCCCCc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H28N2O5S/c1-30-22(27)13-9-4-2-3-8-12-21-23(18-14-16-20(17-15-18)32(25,28)29)24(26-31-21)19-10-6-5-7-11-19/h5-7,10-11,14-17H,2-4,8-9,12-13H2,1H3,(H2,25,28,29)
InChIKeyMPTBXHHADZDRER-UHFFFAOYSA-N
XLogP4.71
TPSA112.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate
CID 67594618
2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methoxy]acetic acid
CID 67695410
3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid
CID 67595102
methyl 3-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoate
CID 11948196
[5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate
CID 175234647
4-(5-(113C)methyl-3-phenyl-(513C,215N)1,2-oxazol-4-yl)benzenesulfonamide
CID 46783221
methane;4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 160931998
4-(5-(18F)fluoro-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 10171927
2-hydroxy-2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]oxy]propanoic acid
CID 152771184
2-[3-(3-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]acetic acid
CID 67596462
5-ethyl-4-(4-methylsulfonylphenyl)-3-phenyl-1,2-oxazole
CID 59810471
[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10278877

Frequently Asked Questions

What is the IUPAC name of methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate?
The IUPAC name of methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate (CID 163249478) is methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate.
What is the SMILES notation for methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate?
The canonical SMILES for methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate is COC(=O)CCCCCCCc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate?
The InChIKey is MPTBXHHADZDRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-30-22(27)13-9-4-2-3-8-12-21-23(18-14-16-20(17-15-18)32(25,28)29)24(26-31-21)19-10-6-5-7-11-19/h5-7,10-11,14-17H,2-4,8-9,12-13H2,1H3,(H2,25,28,29).
What are the key properties of methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate?
methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate has a molecular weight of 456.56 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate is sourced from PubChem (CID 163249478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).