2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide

C13H9IN4O3S2 — CID 141141164

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide
SMILESNC(=O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H9IN4O3S2/c14-7-4-5-8(13(15)19)10(6-7)18-23(20,21)11-3-1-2-9-12(11)17-22-16-9/h1-6,18H,(H2,15,19)
InChIKeyKCLYQELGHQUNJW-UHFFFAOYSA-N
MW460.28 g/mol
LogP2.20
Rot. Bonds4

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide (PubChem CID 141141164) has the molecular formula C13H9IN4O3S2 and a molecular weight of 460.28 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide
PubChem CID141141164
Molecular FormulaC13H9IN4O3S2
Molecular Weight460.28 g/mol
Exact Mass459.92
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide
SMILESNC(=O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H9IN4O3S2/c14-7-4-5-8(13(15)19)10(6-7)18-23(20,21)11-3-1-2-9-12(11)17-22-16-9/h1-6,18H,(H2,15,19)
InChIKeyKCLYQELGHQUNJW-UHFFFAOYSA-N
XLogP2.20
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11353036
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide
CID 58906279
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide
CID 11707278
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide
CID 11549073
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide
CID 11388059
methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
CID 67202118
(2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid
CID 11693350
N-(2-amino-5-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343945
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 25014170
4-chloro-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 141141160
N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3621069

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide (CID 141141164) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide is NC(=O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide?
The InChIKey is KCLYQELGHQUNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN4O3S2/c14-7-4-5-8(13(15)19)10(6-7)18-23(20,21)11-3-1-2-9-12(11)17-22-16-9/h1-6,18H,(H2,15,19).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide has a molecular weight of 460.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide is sourced from PubChem (CID 141141164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).