5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide

C12H13BrFN3O3S — CID 106387577

IUPAC5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1cnc(C(C)NS(=O)(=O)c2cc(N)c(F)cc2Br)o1
InChIInChI=1S/C12H13BrFN3O3S/c1-6-5-16-12(20-6)7(2)17-21(18,19)11-4-10(15)9(14)3-8(11)13/h3-5,7,17H,15H2,1-2H3
InChIKeyOIMDOQZLTIVLIL-UHFFFAOYSA-N
MW378.22 g/mol
LogP2.51
Rot. Bonds4

About 5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide

5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide (PubChem CID 106387577) has the molecular formula C12H13BrFN3O3S and a molecular weight of 378.22 g/mol. Its IUPAC name is 5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide
PubChem CID106387577
Molecular FormulaC12H13BrFN3O3S
Molecular Weight378.22 g/mol
Exact Mass376.98
IUPAC Name5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1cnc(C(C)NS(=O)(=O)c2cc(N)c(F)cc2Br)o1
InChIInChI=1S/C12H13BrFN3O3S/c1-6-5-16-12(20-6)7(2)17-21(18,19)11-4-10(15)9(14)3-8(11)13/h3-5,7,17H,15H2,1-2H3
InChIKeyOIMDOQZLTIVLIL-UHFFFAOYSA-N
XLogP2.51
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide (CID 106387577) is 5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide is Cc1cnc(C(C)NS(=O)(=O)c2cc(N)c(F)cc2Br)o1.
What is the InChIKey of 5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is OIMDOQZLTIVLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O3S/c1-6-5-16-12(20-6)7(2)17-21(18,19)11-4-10(15)9(14)3-8(11)13/h3-5,7,17H,15H2,1-2H3.
What are the key properties of 5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide?
5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 378.22 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106387577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).