3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide

C9H11N5O3S2 — CID 76953208

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide
SMILESNC(CCNS(=O)(=O)c1cccc2nsnc12)=NO
InChIInChI=1S/C9H11N5O3S2/c10-8(12-15)4-5-11-19(16,17)7-3-1-2-6-9(7)14-18-13-6/h1-3,11,15H,4-5H2,(H2,10,12)
InChIKeyJVOYTELBZWGWCD-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.11
Rot. Bonds5

About 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide

3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide (PubChem CID 76953208) has the molecular formula C9H11N5O3S2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide
PubChem CID76953208
Molecular FormulaC9H11N5O3S2
Molecular Weight301.35 g/mol
Exact Mass301.03
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide
SMILESNC(CCNS(=O)(=O)c1cccc2nsnc12)=NO
InChIInChI=1S/C9H11N5O3S2/c10-8(12-15)4-5-11-19(16,17)7-3-1-2-6-9(7)14-18-13-6/h1-3,11,15H,4-5H2,(H2,10,12)
InChIKeyJVOYTELBZWGWCD-UHFFFAOYSA-N
XLogP0.11
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 4053515
N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 65033045
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)propanamide
CID 15987767
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-methylphenyl)propanamide
CID 3235802
N-(2-aminopropyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63732959
N-(3-acetylphenyl)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanamide
CID 3239184
N-prop-2-enyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3109773
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide
CID 4253315
N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]pyridine-2-carboxamide
CID 42534829
N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 100697740

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide (CID 76953208) is 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide is NC(CCNS(=O)(=O)c1cccc2nsnc12)=NO.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide?
The InChIKey is JVOYTELBZWGWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3S2/c10-8(12-15)4-5-11-19(16,17)7-3-1-2-6-9(7)14-18-13-6/h1-3,11,15H,4-5H2,(H2,10,12).
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide?
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide has a molecular weight of 301.35 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide is sourced from PubChem (CID 76953208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).