N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

C13H12N4O2S2 — CID 43343954

IUPACN-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cccc(N)c1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H12N4O2S2/c1-8-4-2-5-9(14)12(8)17-21(18,19)11-7-3-6-10-13(11)16-20-15-10/h2-7,17H,14H2,1H3
InChIKeyXRDAVXDRSMLFOA-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.38
Rot. Bonds3

About N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 43343954) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID43343954
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC NameN-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cccc(N)c1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H12N4O2S2/c1-8-4-2-5-9(14)12(8)17-21(18,19)11-7-3-6-10-13(11)16-20-15-10/h2-7,17H,14H2,1H3
InChIKeyXRDAVXDRSMLFOA-UHFFFAOYSA-N
XLogP2.38
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343951
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22774605
N-(2-amino-5-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343945
N-(2-amino-6-methylphenyl)-2-fluorobenzenesulfonamide
CID 43330093
N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202569
N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22775212
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22773871
N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22209256
N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3621069
N-(2-aminopropyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63732959
N-(1H-pyrazol-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 61394195

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 43343954) is N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is Cc1cccc(N)c1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is XRDAVXDRSMLFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-8-4-2-5-9(14)12(8)17-21(18,19)11-7-3-6-10-13(11)16-20-15-10/h2-7,17H,14H2,1H3.
What are the key properties of N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 320.40 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 43343954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).