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

C21H17N3O6S — CID 90563586

IUPACmethyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cc2nc(-c3ccco3)no2)cc1
InChIInChI=1S/C21H17N3O6S/c1-28-21(25)14-8-10-16(11-9-14)31(26,27)24-17-6-3-2-5-15(17)13-19-22-20(23-30-19)18-7-4-12-29-18/h2-12,24H,13H2,1H3
InChIKeySHCMQTDJJXTRME-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.51
Rot. Bonds7

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

methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]sulfamoyl]benzoate (PubChem CID 90563586) has the molecular formula C21H17N3O6S and a molecular weight of 439.45 g/mol. Its IUPAC name is methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]sulfamoyl]benzoate
PubChem CID90563586
Molecular FormulaC21H17N3O6S
Molecular Weight439.45 g/mol
Exact Mass439.08
IUPAC Namemethyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cc2nc(-c3ccco3)no2)cc1
InChIInChI=1S/C21H17N3O6S/c1-28-21(25)14-8-10-16(11-9-14)31(26,27)24-17-6-3-2-5-15(17)13-19-22-20(23-30-19)18-7-4-12-29-18/h2-12,24H,13H2,1H3
InChIKeySHCMQTDJJXTRME-UHFFFAOYSA-N
XLogP3.51
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]propane-1-sulfonamide
CID 90563522
N-[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]-2,4,6-trimethylbenzenesulfonamide
CID 90563531
N-[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]-2-methoxy-5-methylbenzenesulfonamide
CID 90563552
N-[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]pyrrolidine-1-sulfonamide
CID 90563620
N-[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 90563615
N-[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]-3-methyloxetane-3-carboxamide
CID 146022520
N-[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 86263840
N-[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide
CID 90563328
2-(4-chlorophenyl)-N-[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
CID 90563356
methyl N-[4-[[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]sulfamoyl]phenyl]carbamate
CID 90562370
2-(4-chlorophenoxy)-N-[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
CID 90563338
4-methyl-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
CID 90562701

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]sulfamoyl]benzoate (CID 90563586) is methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cc2nc(-c3ccco3)no2)cc1.
What is the InChIKey of methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]sulfamoyl]benzoate?
The InChIKey is SHCMQTDJJXTRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6S/c1-28-21(25)14-8-10-16(11-9-14)31(26,27)24-17-6-3-2-5-15(17)13-19-22-20(23-30-19)18-7-4-12-29-18/h2-12,24H,13H2,1H3.
What are the key properties of methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]sulfamoyl]benzoate?
methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]sulfamoyl]benzoate has a molecular weight of 439.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 90563586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).