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

C17H14ClN3O5S — CID 94064314

IUPACmethyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C17H14ClN3O5S/c1-25-17(22)12-7-8-13(18)14(9-12)27(23,24)19-10-15-20-16(21-26-15)11-5-3-2-4-6-11/h2-9,19H,10H2,1H3
InChIKeyADVDKUXSAYRVAL-UHFFFAOYSA-N
MW407.84 g/mol
LogP2.66
Rot. Bonds6

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

methyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate (PubChem CID 94064314) has the molecular formula C17H14ClN3O5S and a molecular weight of 407.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate
PubChem CID94064314
Molecular FormulaC17H14ClN3O5S
Molecular Weight407.84 g/mol
Exact Mass407.03
IUPAC Namemethyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C17H14ClN3O5S/c1-25-17(22)12-7-8-13(18)14(9-12)27(23,24)19-10-15-20-16(21-26-15)11-5-3-2-4-6-11/h2-9,19H,10H2,1H3
InChIKeyADVDKUXSAYRVAL-UHFFFAOYSA-N
XLogP2.66
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate
CID 94008888
5-fluoro-2-methoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 50944642
4-methoxy-2,3-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 100761906
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanesulfonamide
CID 4976105
methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate
CID 51107350
5-chloro-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzenesulfonamide
CID 100749957
4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 110322575
methyl 4-chloro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759147
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylbenzenesulfonamide
CID 30154484
3-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 110322586
3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771036

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate (CID 94064314) is methyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2nc(-c3ccccc3)no2)c1.
What is the InChIKey of methyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate?
The InChIKey is ADVDKUXSAYRVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5S/c1-25-17(22)12-7-8-13(18)14(9-12)27(23,24)19-10-15-20-16(21-26-15)11-5-3-2-4-6-11/h2-9,19H,10H2,1H3.
What are the key properties of methyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate?
methyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate has a molecular weight of 407.84 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate is sourced from PubChem (CID 94064314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).