methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate

C17H15N3O5S — CID 94008888

IUPACmethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C17H15N3O5S/c1-24-17(21)13-8-5-9-14(10-13)26(22,23)18-11-15-19-16(20-25-15)12-6-3-2-4-7-12/h2-10,18H,11H2,1H3
InChIKeyJERXLLZACYQLLQ-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.00
Rot. Bonds6

About methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate

methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate (PubChem CID 94008888) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate
PubChem CID94008888
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Namemethyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C17H15N3O5S/c1-24-17(21)13-8-5-9-14(10-13)26(22,23)18-11-15-19-16(20-25-15)12-6-3-2-4-7-12/h2-10,18H,11H2,1H3
InChIKeyJERXLLZACYQLLQ-UHFFFAOYSA-N
XLogP2.00
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]benzoic acid
CID 110610672
3-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 110322586
methyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate
CID 94064314
4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 110322575
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbenzenesulfonamide
CID 110323036
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55476538
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylbenzenesulfonamide
CID 30154484
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanesulfonamide
CID 4976105
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(methylsulfamoyl)benzamide
CID 100623554
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 110323025
methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate
CID 68822710
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxybenzenesulfonamide
CID 99184418

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate?
The IUPAC name of methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate (CID 94008888) is methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)c1.
What is the InChIKey of methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate?
The InChIKey is JERXLLZACYQLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-24-17(21)13-8-5-9-14(10-13)26(22,23)18-11-15-19-16(20-25-15)12-6-3-2-4-7-12/h2-10,18H,11H2,1H3.
What are the key properties of methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate?
methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate has a molecular weight of 373.39 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate is sourced from PubChem (CID 94008888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).