4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C11H14FN5O2S — CID 106013328

IUPAC4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCc2ncn[nH]2)ccc1F
InChIInChI=1S/C11H14FN5O2S/c1-13-5-8-4-9(2-3-10(8)12)20(18,19)16-6-11-14-7-15-17-11/h2-4,7,13,16H,5-6H2,1H3,(H,14,15,17)
InChIKeyHYWSTJFOSDQCDF-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.14
Rot. Bonds6

About 4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 106013328) has the molecular formula C11H14FN5O2S and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID106013328
Molecular FormulaC11H14FN5O2S
Molecular Weight299.33 g/mol
Exact Mass299.09
IUPAC Name4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCc2ncn[nH]2)ccc1F
InChIInChI=1S/C11H14FN5O2S/c1-13-5-8-4-9(2-3-10(8)12)20(18,19)16-6-11-14-7-15-17-11/h2-4,7,13,16H,5-6H2,1H3,(H,14,15,17)
InChIKeyHYWSTJFOSDQCDF-UHFFFAOYSA-N
XLogP0.14
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60983705
3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883492
4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013274
2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883734
4-fluoro-3-(methylaminomethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106378168
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 107651530
4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531771
4-fluoro-3-(methylaminomethyl)-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106089510
3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61111745
N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106032493
2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883353
N-[4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)phenyl]acetamide
CID 60983716

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 106013328) is 4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NCc2ncn[nH]2)ccc1F.
What is the InChIKey of 4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is HYWSTJFOSDQCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5O2S/c1-13-5-8-4-9(2-3-10(8)12)20(18,19)16-6-11-14-7-15-17-11/h2-4,7,13,16H,5-6H2,1H3,(H,14,15,17).
What are the key properties of 4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 299.33 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106013328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).