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

C12H8IN3O2S2 — CID 1354633

IUPACN-(4-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc(I)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C12H8IN3O2S2/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
InChIKeyZCVOHOMOHXZMIN-UHFFFAOYSA-N
MW417.25 g/mol
LogP3.10
Rot. Bonds3

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

N-(4-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide (PubChem CID 1354633) has the molecular formula C12H8IN3O2S2 and a molecular weight of 417.25 g/mol. Its IUPAC name is N-(4-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide
PubChem CID1354633
Molecular FormulaC12H8IN3O2S2
Molecular Weight417.25 g/mol
Exact Mass416.91
IUPAC NameN-(4-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc(I)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C12H8IN3O2S2/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
InChIKeyZCVOHOMOHXZMIN-UHFFFAOYSA-N
XLogP3.10
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide?
The IUPAC name of N-(4-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide (CID 1354633) is N-(4-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide.
What is the SMILES notation for N-(4-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide?
The canonical SMILES for N-(4-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide is O=S(=O)(Nc1ccc(I)cc1)c1ccc2nsnc2c1.
What is the InChIKey of N-(4-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide?
The InChIKey is ZCVOHOMOHXZMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8IN3O2S2/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-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide?
N-(4-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide has a molecular weight of 417.25 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide is sourced from PubChem (CID 1354633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).