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4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide

C23H19N5O3S — CID 154860317

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2nc(-c3cccc(Cn4cnc5ccccc54)c3)no2)cc1
InChIInChI=1S/C23H19N5O3S/c1-24-32(29,30)19-11-9-17(10-12-19)23-26-22(27-31-23)18-6-4-5-16(13-18)14-28-15-25-20-7-2-3-8-21(20)28/h2-13,15,24H,14H2,1H3
InChIKeyUBWPYXHCPSBGES-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.71
Rot. Bonds6

About 4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide

4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide (PubChem CID 154860317) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide
PubChem CID154860317
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2nc(-c3cccc(Cn4cnc5ccccc54)c3)no2)cc1
InChIInChI=1S/C23H19N5O3S/c1-24-32(29,30)19-11-9-17(10-12-19)23-26-22(27-31-23)18-6-4-5-16(13-18)14-28-15-25-20-7-2-3-8-21(20)28/h2-13,15,24H,14H2,1H3
InChIKeyUBWPYXHCPSBGES-UHFFFAOYSA-N
XLogP3.71
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide (CID 154860317) is 4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2nc(-c3cccc(Cn4cnc5ccccc54)c3)no2)cc1.
What is the InChIKey of 4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is UBWPYXHCPSBGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-24-32(29,30)19-11-9-17(10-12-19)23-26-22(27-31-23)18-6-4-5-16(13-18)14-28-15-25-20-7-2-3-8-21(20)28/h2-13,15,24H,14H2,1H3.
What are the key properties of 4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide?
4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 445.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 154860317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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