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

C11H13BrFN5O2S — CID 106301754

IUPAC5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cc(N)cc(Br)c1F
InChIInChI=1S/C11H13BrFN5O2S/c1-2-18-6-15-17-10(18)5-16-21(19,20)9-4-7(14)3-8(12)11(9)13/h3-4,6,16H,2,5,14H2,1H3
InChIKeyACMOROCQVCALAB-UHFFFAOYSA-N
MW378.23 g/mol
LogP1.26
Rot. Bonds5

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

5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide (PubChem CID 106301754) has the molecular formula C11H13BrFN5O2S and a molecular weight of 378.23 g/mol. Its IUPAC name is 5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide
PubChem CID106301754
Molecular FormulaC11H13BrFN5O2S
Molecular Weight378.23 g/mol
Exact Mass377.00
IUPAC Name5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cc(N)cc(Br)c1F
InChIInChI=1S/C11H13BrFN5O2S/c1-2-18-6-15-17-10(18)5-16-21(19,20)9-4-7(14)3-8(12)11(9)13/h3-4,6,16H,2,5,14H2,1H3
InChIKeyACMOROCQVCALAB-UHFFFAOYSA-N
XLogP1.26
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide
CID 106301764
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47318751
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
CID 103768324
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4-trifluorobenzenesulfonamide
CID 47064982
5-amino-3-bromo-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106894675
5-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylfuran-3-sulfonamide
CID 106304313
5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazole-2-sulfonamide
CID 106303562
5-amino-3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 106006837
4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 60539732
5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103460051
5-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methyltriazole-4-sulfonamide
CID 106898518
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide
CID 106304082

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide (CID 106301754) is 5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide is CCn1cnnc1CNS(=O)(=O)c1cc(N)cc(Br)c1F.
What is the InChIKey of 5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide?
The InChIKey is ACMOROCQVCALAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN5O2S/c1-2-18-6-15-17-10(18)5-16-21(19,20)9-4-7(14)3-8(12)11(9)13/h3-4,6,16H,2,5,14H2,1H3.
What are the key properties of 5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide?
5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide has a molecular weight of 378.23 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 106301754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).