3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide

C17H16BrN3O4S — CID 66485591

IUPAC3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(-c3cccc(C)c3)no2)cc1Br
InChIInChI=1S/C17H16BrN3O4S/c1-11-4-3-5-12(8-11)17-20-16(25-21-17)10-19-26(22,23)13-6-7-15(24-2)14(18)9-13/h3-9,19H,10H2,1-2H3
InChIKeyDZUSJIIIQJPDBX-UHFFFAOYSA-N
MW438.30 g/mol
LogP3.29
Rot. Bonds6

About 3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide

3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide (PubChem CID 66485591) has the molecular formula C17H16BrN3O4S and a molecular weight of 438.30 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
PubChem CID66485591
Molecular FormulaC17H16BrN3O4S
Molecular Weight438.30 g/mol
Exact Mass437.00
IUPAC Name3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(-c3cccc(C)c3)no2)cc1Br
InChIInChI=1S/C17H16BrN3O4S/c1-11-4-3-5-12(8-11)17-20-16(25-21-17)10-19-26(22,23)13-6-7-15(24-2)14(18)9-13/h3-9,19H,10H2,1-2H3
InChIKeyDZUSJIIIQJPDBX-UHFFFAOYSA-N
XLogP3.29
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 66485558
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbenzenesulfonamide
CID 110323036
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 66485519
4-methoxy-3-methyl-N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 110323804
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 110323025
3-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 110322586
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 110293562
2,4,6-trimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 7680685
2,4-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 110322827
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxybenzenesulfonamide
CID 99184418
3,4-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 110322874
5-chloro-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzenesulfonamide
CID 100749957

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide (CID 66485591) is 3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2nc(-c3cccc(C)c3)no2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The InChIKey is DZUSJIIIQJPDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4S/c1-11-4-3-5-12(8-11)17-20-16(25-21-17)10-19-26(22,23)13-6-7-15(24-2)14(18)9-13/h3-9,19H,10H2,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide has a molecular weight of 438.30 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 66485591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).