4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride

C9H9FN4O4S2 — CID 126838161

IUPAC4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride
SMILESCn1cnc(NS(=O)(=O)c2ccc(S(=O)(=O)F)cc2)n1
InChIInChI=1S/C9H9FN4O4S2/c1-14-6-11-9(12-14)13-20(17,18)8-4-2-7(3-5-8)19(10,15)16/h2-6H,1H3,(H,12,13)
InChIKeyURSBYZBIWNKJHE-UHFFFAOYSA-N
MW320.33 g/mol
LogP0.27
Rot. Bonds4

About 4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride

4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride (PubChem CID 126838161) has the molecular formula C9H9FN4O4S2 and a molecular weight of 320.33 g/mol. Its IUPAC name is 4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride
PubChem CID126838161
Molecular FormulaC9H9FN4O4S2
Molecular Weight320.33 g/mol
Exact Mass320.00
IUPAC Name4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride
SMILESCn1cnc(NS(=O)(=O)c2ccc(S(=O)(=O)F)cc2)n1
InChIInChI=1S/C9H9FN4O4S2/c1-14-6-11-9(12-14)13-20(17,18)8-4-2-7(3-5-8)19(10,15)16/h2-6H,1H3,(H,12,13)
InChIKeyURSBYZBIWNKJHE-UHFFFAOYSA-N
XLogP0.27
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 103883887
4-(propan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958107
4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride
CID 126819584
4-(methylaminomethyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 54921777
6-cyano-N-(2-methyltetrazol-5-yl)pyridine-3-sulfonamide
CID 114613899
4-cyano-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 25044190
5-cyano-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide
CID 106269751
4-[(4-methylpiperazin-1-yl)sulfamoyl]benzenesulfonyl fluoride
CID 114958433
4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772226
4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 669150
4-(pentan-3-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958116
N-(1-benzyl-1,2,4-triazol-3-yl)-4-chlorobenzenesulfonamide
CID 19581941

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride (CID 126838161) is 4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride is Cn1cnc(NS(=O)(=O)c2ccc(S(=O)(=O)F)cc2)n1.
What is the InChIKey of 4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride?
The InChIKey is URSBYZBIWNKJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4O4S2/c1-14-6-11-9(12-14)13-20(17,18)8-4-2-7(3-5-8)19(10,15)16/h2-6H,1H3,(H,12,13).
What are the key properties of 4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride?
4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride has a molecular weight of 320.33 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 126838161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).