3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide

C23H19BrN2O4S — CID 23445559

IUPAC3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide
SMILESCOc1ccccc1-c1ccccc1-c1ccc(S(N)(=O)=O)cc1-c1onc(C)c1Br
InChIInChI=1S/C23H19BrN2O4S/c1-14-22(24)23(30-26-14)20-13-15(31(25,27)28)11-12-18(20)16-7-3-4-8-17(16)19-9-5-6-10-21(19)29-2/h3-13H,1-2H3,(H2,25,27,28)
InChIKeyRJTDYGURFIGUEW-UHFFFAOYSA-N
MW499.39 g/mol
LogP5.40
Rot. Bonds5

About 3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide

3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide (PubChem CID 23445559) has the molecular formula C23H19BrN2O4S and a molecular weight of 499.39 g/mol. Its IUPAC name is 3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide
PubChem CID23445559
Molecular FormulaC23H19BrN2O4S
Molecular Weight499.39 g/mol
Exact Mass498.02
IUPAC Name3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide
SMILESCOc1ccccc1-c1ccccc1-c1ccc(S(N)(=O)=O)cc1-c1onc(C)c1Br
InChIInChI=1S/C23H19BrN2O4S/c1-14-22(24)23(30-26-14)20-13-15(31(25,27)28)11-12-18(20)16-7-3-4-8-17(16)19-9-5-6-10-21(19)29-2/h3-13H,1-2H3,(H2,25,27,28)
InChIKeyRJTDYGURFIGUEW-UHFFFAOYSA-N
XLogP5.40
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide (CID 23445559) is 3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide is COc1ccccc1-c1ccccc1-c1ccc(S(N)(=O)=O)cc1-c1onc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide?
The InChIKey is RJTDYGURFIGUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O4S/c1-14-22(24)23(30-26-14)20-13-15(31(25,27)28)11-12-18(20)16-7-3-4-8-17(16)19-9-5-6-10-21(19)29-2/h3-13H,1-2H3,(H2,25,27,28).
What are the key properties of 3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide?
3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide has a molecular weight of 499.39 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-[2-(2-methoxyphenyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 23445559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).