N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

C9H12N4O2S2 — CID 62657997

IUPACN-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCNCCNS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C9H12N4O2S2/c1-10-5-6-11-17(14,15)8-4-2-3-7-9(8)13-16-12-7/h2-4,10-11H,5-6H2,1H3
InChIKeyMWFYHSXRCXYBBB-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.19
Rot. Bonds5

About N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 62657997) has the molecular formula C9H12N4O2S2 and a molecular weight of 272.35 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID62657997
Molecular FormulaC9H12N4O2S2
Molecular Weight272.35 g/mol
Exact Mass272.04
IUPAC NameN-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCNCCNS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C9H12N4O2S2/c1-10-5-6-11-17(14,15)8-4-2-3-7-9(8)13-16-12-7/h2-4,10-11H,5-6H2,1H3
InChIKeyMWFYHSXRCXYBBB-UHFFFAOYSA-N
XLogP0.19
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 65033045
N-(2-aminopropyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63732959
N-prop-2-enyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3109773
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide
CID 76953208
N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]pyridine-2-carboxamide
CID 42534829
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22207634
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 4053515
N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 2823180
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 62657997) is N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is CNCCNS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is MWFYHSXRCXYBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S2/c1-10-5-6-11-17(14,15)8-4-2-3-7-9(8)13-16-12-7/h2-4,10-11H,5-6H2,1H3.
What are the key properties of N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 272.35 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 62657997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).