N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide

C16H12BrN3O4S — CID 44921722

IUPACN-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide
SMILESO=C(Nc1nnc(CS(=O)(=O)c2ccccc2)o1)c1cccc(Br)c1
InChIInChI=1S/C16H12BrN3O4S/c17-12-6-4-5-11(9-12)15(21)18-16-20-19-14(24-16)10-25(22,23)13-7-2-1-3-8-13/h1-9H,10H2,(H,18,20,21)
InChIKeyJCXVGCRUTHSIHS-UHFFFAOYSA-N
MW422.26 g/mol
LogP3.06
Rot. Bonds5

About N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide

N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide (PubChem CID 44921722) has the molecular formula C16H12BrN3O4S and a molecular weight of 422.26 g/mol. Its IUPAC name is N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide
PubChem CID44921722
Molecular FormulaC16H12BrN3O4S
Molecular Weight422.26 g/mol
Exact Mass420.97
IUPAC NameN-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide
SMILESO=C(Nc1nnc(CS(=O)(=O)c2ccccc2)o1)c1cccc(Br)c1
InChIInChI=1S/C16H12BrN3O4S/c17-12-6-4-5-11(9-12)15(21)18-16-20-19-14(24-16)10-25(22,23)13-7-2-1-3-8-13/h1-9H,10H2,(H,18,20,21)
InChIKeyJCXVGCRUTHSIHS-UHFFFAOYSA-N
XLogP3.06
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylbenzamide
CID 44921813
N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 44921756
methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 44921757
N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dichlorobenzamide
CID 44921726
N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-2,2-diphenylacetamide
CID 44921766
N-[5-[2-(benzenesulfonyl)ethyl]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
CID 44921935
3-bromo-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41227338
3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975347
N-[5-[2-(benzenesulfonyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide
CID 44921964
3-ethylsulfonyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975189
N-[5-[2-(benzenesulfonyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybenzamide
CID 44921919
3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974102

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide?
The IUPAC name of N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide (CID 44921722) is N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide.
What is the SMILES notation for N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide?
The canonical SMILES for N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide is O=C(Nc1nnc(CS(=O)(=O)c2ccccc2)o1)c1cccc(Br)c1.
What is the InChIKey of N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide?
The InChIKey is JCXVGCRUTHSIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O4S/c17-12-6-4-5-11(9-12)15(21)18-16-20-19-14(24-16)10-25(22,23)13-7-2-1-3-8-13/h1-9H,10H2,(H,18,20,21).
What are the key properties of N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide?
N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide has a molecular weight of 422.26 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide is sourced from PubChem (CID 44921722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).