3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid

C21H15N3O5S — CID 171985684

IUPAC3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)c1
InChIInChI=1S/C21H15N3O5S/c25-21(26)16-9-4-10-17(12-16)24-30(27,28)18-11-5-8-15(13-18)20-23-22-19(29-20)14-6-2-1-3-7-14/h1-13,24H,(H,25,26)
InChIKeyZINMSSREGDALOE-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.90
Rot. Bonds6

About 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid

3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid (PubChem CID 171985684) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid
PubChem CID171985684
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)c1
InChIInChI=1S/C21H15N3O5S/c25-21(26)16-9-4-10-17(12-16)24-30(27,28)18-11-5-8-15(13-18)20-23-22-19(29-20)14-6-2-1-3-7-14/h1-13,24H,(H,25,26)
InChIKeyZINMSSREGDALOE-UHFFFAOYSA-N
XLogP3.90
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzenesulfonamide
CID 110725699
4-methyl-N-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
CID 169372698
3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide
CID 21060695
3-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 2234493
3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide
CID 21060690
3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 174723007
3-[(3-iodophenyl)sulfamoyl]benzoic acid
CID 25335262
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
2,2-dimethyl-N-[4-[[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide
CID 21060677
3-(benzenesulfonamido)-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16822797
3-[(2-phenylphenyl)sulfonylamino]benzoic acid
CID 52565138
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid (CID 171985684) is 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)c1.
What is the InChIKey of 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is ZINMSSREGDALOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c25-21(26)16-9-4-10-17(12-16)24-30(27,28)18-11-5-8-15(13-18)20-23-22-19(29-20)14-6-2-1-3-7-14/h1-13,24H,(H,25,26).
What are the key properties of 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid?
3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 421.43 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 171985684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).