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

C12H12BrFN2O3S — CID 47359085

IUPAC2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc(F)cc2Br)oc1C
InChIInChI=1S/C12H12BrFN2O3S/c1-7-8(2)19-12(16-7)6-15-20(17,18)11-4-3-9(14)5-10(11)13/h3-5,15H,6H2,1-2H3
InChIKeyNNJUEWLLFANCAA-UHFFFAOYSA-N
MW363.21 g/mol
LogP2.67
Rot. Bonds4

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

2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 47359085) has the molecular formula C12H12BrFN2O3S and a molecular weight of 363.21 g/mol. Its IUPAC name is 2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID47359085
Molecular FormulaC12H12BrFN2O3S
Molecular Weight363.21 g/mol
Exact Mass361.97
IUPAC Name2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc(F)cc2Br)oc1C
InChIInChI=1S/C12H12BrFN2O3S/c1-7-8(2)19-12(16-7)6-15-20(17,18)11-4-3-9(14)5-10(11)13/h3-5,15H,6H2,1-2H3
InChIKeyNNJUEWLLFANCAA-UHFFFAOYSA-N
XLogP2.67
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide (CID 47359085) is 2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide is Cc1nc(CNS(=O)(=O)c2ccc(F)cc2Br)oc1C.
What is the InChIKey of 2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is NNJUEWLLFANCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O3S/c1-7-8(2)19-12(16-7)6-15-20(17,18)11-4-3-9(14)5-10(11)13/h3-5,15H,6H2,1-2H3.
What are the key properties of 2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 363.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 47359085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).