3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C18H16BrN3O4S — CID 41227338

IUPAC3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCC(C)S(=O)(=O)c1cccc(-c2nnc(NC(=O)c3cccc(Br)c3)o2)c1
InChIInChI=1S/C18H16BrN3O4S/c1-11(2)27(24,25)15-8-4-6-13(10-15)17-21-22-18(26-17)20-16(23)12-5-3-7-14(19)9-12/h3-11H,1-2H3,(H,20,22,23)
InChIKeyXSXOAIXGBCALDL-UHFFFAOYSA-N
MW450.31 g/mol
LogP3.93
Rot. Bonds5

About 3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 41227338) has the molecular formula C18H16BrN3O4S and a molecular weight of 450.31 g/mol. Its IUPAC name is 3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID41227338
Molecular FormulaC18H16BrN3O4S
Molecular Weight450.31 g/mol
Exact Mass449.00
IUPAC Name3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCC(C)S(=O)(=O)c1cccc(-c2nnc(NC(=O)c3cccc(Br)c3)o2)c1
InChIInChI=1S/C18H16BrN3O4S/c1-11(2)27(24,25)15-8-4-6-13(10-15)17-21-22-18(26-17)20-16(23)12-5-3-7-14(19)9-12/h3-11H,1-2H3,(H,20,22,23)
InChIKeyXSXOAIXGBCALDL-UHFFFAOYSA-N
XLogP3.93
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-propan-2-ylsulfonyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41227747
4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41227499
N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbenzamide
CID 43976122
3-bromo-N-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43971814
N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]naphthalene-1-carboxamide
CID 41227527
N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropanecarboxamide
CID 41227508
2,2-diphenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 41227501
N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16822896
3-bromo-N-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)benzamide
CID 5103347
2-(4-methylphenyl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 41227799
N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 43976196
3-phenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74753355

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 41227338) is 3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is CC(C)S(=O)(=O)c1cccc(-c2nnc(NC(=O)c3cccc(Br)c3)o2)c1.
What is the InChIKey of 3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is XSXOAIXGBCALDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4S/c1-11(2)27(24,25)15-8-4-6-13(10-15)17-21-22-18(26-17)20-16(23)12-5-3-7-14(19)9-12/h3-11H,1-2H3,(H,20,22,23).
What are the key properties of 3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 450.31 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 41227338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).