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

C12H8FN3O2S2 — CID 686858

IUPACN-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1cccc(F)c1)c1cccc2nsnc12
InChIInChI=1S/C12H8FN3O2S2/c13-8-3-1-4-9(7-8)16-20(17,18)11-6-2-5-10-12(11)15-19-14-10/h1-7,16H
InChIKeyMDUYCNOWERIGHW-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.63
Rot. Bonds3

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

N-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 686858) has the molecular formula C12H8FN3O2S2 and a molecular weight of 309.35 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID686858
Molecular FormulaC12H8FN3O2S2
Molecular Weight309.35 g/mol
Exact Mass309.00
IUPAC NameN-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1cccc(F)c1)c1cccc2nsnc12
InChIInChI=1S/C12H8FN3O2S2/c13-8-3-1-4-9(7-8)16-20(17,18)11-6-2-5-10-12(11)15-19-14-10/h1-7,16H
InChIKeyMDUYCNOWERIGHW-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 686858) is N-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(Nc1cccc(F)c1)c1cccc2nsnc12.
What is the InChIKey of N-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is MDUYCNOWERIGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2S2/c13-8-3-1-4-9(7-8)16-20(17,18)11-6-2-5-10-12(11)15-19-14-10/h1-7,16H.
What are the key properties of N-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-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-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 686858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).