2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide

C15H10BrClFN3O3S — CID 86959824

IUPAC2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(F)cc1Br
InChIInChI=1S/C15H10BrClFN3O3S/c16-12-7-11(18)5-6-13(12)25(22,23)19-8-14-20-15(21-24-14)9-1-3-10(17)4-2-9/h1-7,19H,8H2
InChIKeyJMCHMBILGLRBMV-UHFFFAOYSA-N
MW446.69 g/mol
LogP3.77
Rot. Bonds5

About 2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide

2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 86959824) has the molecular formula C15H10BrClFN3O3S and a molecular weight of 446.69 g/mol. Its IUPAC name is 2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
PubChem CID86959824
Molecular FormulaC15H10BrClFN3O3S
Molecular Weight446.69 g/mol
Exact Mass444.93
IUPAC Name2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(F)cc1Br
InChIInChI=1S/C15H10BrClFN3O3S/c16-12-7-11(18)5-6-13(12)25(22,23)19-8-14-20-15(21-24-14)9-1-3-10(17)4-2-9/h1-7,19H,8H2
InChIKeyJMCHMBILGLRBMV-UHFFFAOYSA-N
XLogP3.77
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.69
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 4899070
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-difluoroaniline
CID 51282441
5-fluoro-2-methoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 50944642
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylbenzenesulfonamide
CID 110293556
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
CID 17101469
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 83289940
(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine
CID 8688209
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-fluorophenyl)methyl]thiophene-2-sulfonamide
CID 53126834
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 110293562
1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide
CID 86959809
2-bromo-4-fluoro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 60823464
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 55897601

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide (CID 86959824) is 2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is JMCHMBILGLRBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClFN3O3S/c16-12-7-11(18)5-6-13(12)25(22,23)19-8-14-20-15(21-24-14)9-1-3-10(17)4-2-9/h1-7,19H,8H2.
What are the key properties of 2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide?
2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 446.69 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 86959824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).