N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

C19H18BrN3O4S — CID 46355041

IUPACN-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(S(=O)(=O)Cc2noc(CCC(=O)Nc3ccccc3Br)n2)cc1
InChIInChI=1S/C19H18BrN3O4S/c1-13-6-8-14(9-7-13)28(25,26)12-17-22-19(27-23-17)11-10-18(24)21-16-5-3-2-4-15(16)20/h2-9H,10-12H2,1H3,(H,21,24)
InChIKeyALZDCXOIALUJAL-UHFFFAOYSA-N
MW464.34 g/mol
LogP3.69
Rot. Bonds7

About N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 46355041) has the molecular formula C19H18BrN3O4S and a molecular weight of 464.34 g/mol. Its IUPAC name is N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID46355041
Molecular FormulaC19H18BrN3O4S
Molecular Weight464.34 g/mol
Exact Mass463.02
IUPAC NameN-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(S(=O)(=O)Cc2noc(CCC(=O)Nc3ccccc3Br)n2)cc1
InChIInChI=1S/C19H18BrN3O4S/c1-13-6-8-14(9-7-13)28(25,26)12-17-22-19(27-23-17)11-10-18(24)21-16-5-3-2-4-15(16)20/h2-9H,10-12H2,1H3,(H,21,24)
InChIKeyALZDCXOIALUJAL-UHFFFAOYSA-N
XLogP3.69
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chloro-4-methylphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355066
N-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50801333
N-(2-bromophenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 4547649
N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355067
N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355040
N-(2,6-dimethylphenyl)-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50801332
3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 46355090
N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355087
N-(2-bromophenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 1319136
N-(4-ethylphenyl)-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50801231
N-(4-acetylphenyl)-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355099
1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 50801330

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 46355041) is N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc(S(=O)(=O)Cc2noc(CCC(=O)Nc3ccccc3Br)n2)cc1.
What is the InChIKey of N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is ALZDCXOIALUJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4S/c1-13-6-8-14(9-7-13)28(25,26)12-17-22-19(27-23-17)11-10-18(24)21-16-5-3-2-4-15(16)20/h2-9H,10-12H2,1H3,(H,21,24).
What are the key properties of N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 464.34 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 46355041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).