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

C11H14FN5O2S — CID 63332713

IUPAC2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1cnnc1CCNS(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C11H14FN5O2S/c1-17-7-14-16-11(17)4-5-15-20(18,19)10-3-2-8(12)6-9(10)13/h2-3,6-7,15H,4-5,13H2,1H3
InChIKeyACSXJXRZORQFSH-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.06
Rot. Bonds5

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

2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 63332713) has the molecular formula C11H14FN5O2S and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID63332713
Molecular FormulaC11H14FN5O2S
Molecular Weight299.33 g/mol
Exact Mass299.09
IUPAC Name2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1cnnc1CCNS(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C11H14FN5O2S/c1-17-7-14-16-11(17)4-5-15-20(18,19)10-3-2-8(12)6-9(10)13/h2-3,6-7,15H,4-5,13H2,1H3
InChIKeyACSXJXRZORQFSH-UHFFFAOYSA-N
XLogP0.06
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.06
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

4-amino-2-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332267
5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 116530330
3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332490
3-amino-4-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332758
3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332712
2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64899351
5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63331083
2-amino-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758427
2-amino-4-fluoro-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61460076
2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106491569
2-amino-4-fluoro-N-[2-(furan-2-yl)ethyl]benzenesulfonamide
CID 61128180
3-bromo-4-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 106612272

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 63332713) is 2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is Cn1cnnc1CCNS(=O)(=O)c1ccc(F)cc1N.
What is the InChIKey of 2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is ACSXJXRZORQFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5O2S/c1-17-7-14-16-11(17)4-5-15-20(18,19)10-3-2-8(12)6-9(10)13/h2-3,6-7,15H,4-5,13H2,1H3.
What are the key properties of 2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 299.33 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 63332713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).