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

C12H13BrFN3O3S — CID 106369013

IUPAC5-amino-2-bromo-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCCc1cnc(CNS(=O)(=O)c2cc(N)c(F)cc2Br)o1
InChIInChI=1S/C12H13BrFN3O3S/c1-2-7-5-16-12(20-7)6-17-21(18,19)11-4-10(15)9(14)3-8(11)13/h3-5,17H,2,6,15H2,1H3
InChIKeyUJVNMBNXQZKUEQ-UHFFFAOYSA-N
MW378.22 g/mol
LogP2.20
Rot. Bonds5

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

5-amino-2-bromo-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 106369013) has the molecular formula C12H13BrFN3O3S and a molecular weight of 378.22 g/mol. Its IUPAC name is 5-amino-2-bromo-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID106369013
Molecular FormulaC12H13BrFN3O3S
Molecular Weight378.22 g/mol
Exact Mass376.98
IUPAC Name5-amino-2-bromo-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCCc1cnc(CNS(=O)(=O)c2cc(N)c(F)cc2Br)o1
InChIInChI=1S/C12H13BrFN3O3S/c1-2-7-5-16-12(20-7)6-17-21(18,19)11-4-10(15)9(14)3-8(11)13/h3-5,17H,2,6,15H2,1H3
InChIKeyUJVNMBNXQZKUEQ-UHFFFAOYSA-N
XLogP2.20
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 52.20
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-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 5-amino-2-bromo-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide (CID 106369013) is 5-amino-2-bromo-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-2-bromo-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 5-amino-2-bromo-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide is CCc1cnc(CNS(=O)(=O)c2cc(N)c(F)cc2Br)o1.
What is the InChIKey of 5-amino-2-bromo-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is UJVNMBNXQZKUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O3S/c1-2-7-5-16-12(20-7)6-17-21(18,19)11-4-10(15)9(14)3-8(11)13/h3-5,17H,2,6,15H2,1H3.
What are the key properties of 5-amino-2-bromo-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
5-amino-2-bromo-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 378.22 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 106369013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).