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

C10H11BrFN5O2S — CID 106491569

IUPAC2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C10H11BrFN5O2S/c1-17-5-14-16-10(17)4-15-20(18,19)9-2-6(11)7(12)3-8(9)13/h2-3,5,15H,4,13H2,1H3
InChIKeyGJRXUEXCRUSTTO-UHFFFAOYSA-N
MW364.20 g/mol
LogP0.78
Rot. Bonds4

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

2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 106491569) has the molecular formula C10H11BrFN5O2S and a molecular weight of 364.20 g/mol. Its IUPAC name is 2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID106491569
Molecular FormulaC10H11BrFN5O2S
Molecular Weight364.20 g/mol
Exact Mass362.98
IUPAC Name2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C10H11BrFN5O2S/c1-17-5-14-16-10(17)4-15-20(18,19)9-2-6(11)7(12)3-8(9)13/h2-3,5,15H,4,13H2,1H3
InChIKeyGJRXUEXCRUSTTO-UHFFFAOYSA-N
XLogP0.78
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126563
2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 106491710
3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 116791657
5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 116530330
2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64899351
4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126178
4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 60744737
3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide
CID 61073302
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61127965
3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 79177663
2-amino-5-bromo-4-fluoro-N-[(6-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 106491747
5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47158433

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 106491569) is 2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1cnnc1CNS(=O)(=O)c1cc(Br)c(F)cc1N.
What is the InChIKey of 2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is GJRXUEXCRUSTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFN5O2S/c1-17-5-14-16-10(17)4-15-20(18,19)9-2-6(11)7(12)3-8(9)13/h2-3,5,15H,4,13H2,1H3.
What are the key properties of 2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 364.20 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106491569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).