N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide

C12H8FN3O2S2 — CID 797932

IUPACN-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C12H8FN3O2S2/c13-8-1-3-9(4-2-8)16-20(17,18)10-5-6-11-12(7-10)15-19-14-11/h1-7,16H
InChIKeyKWVPTMBMKUMNNX-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.63
Rot. Bonds3

About N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide

N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide (PubChem CID 797932) has the molecular formula C12H8FN3O2S2 and a molecular weight of 309.35 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide
PubChem CID797932
Molecular FormulaC12H8FN3O2S2
Molecular Weight309.35 g/mol
Exact Mass309.00
IUPAC NameN-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C12H8FN3O2S2/c13-8-1-3-9(4-2-8)16-20(17,18)10-5-6-11-12(7-10)15-19-14-11/h1-7,16H
InChIKeyKWVPTMBMKUMNNX-UHFFFAOYSA-N
XLogP2.63
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide?
The IUPAC name of N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide (CID 797932) is N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide is O=S(=O)(Nc1ccc(F)cc1)c1ccc2nsnc2c1.
What is the InChIKey of N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide?
The InChIKey is KWVPTMBMKUMNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2S2/c13-8-1-3-9(4-2-8)16-20(17,18)10-5-6-11-12(7-10)15-19-14-11/h1-7,16H.
What are the key properties of N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide?
N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide has a molecular weight of 309.35 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide is sourced from PubChem (CID 797932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).