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

C13H12N4O2S2 — CID 43343951

IUPACN-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1N
InChIInChI=1S/C13H12N4O2S2/c1-8-5-6-9(7-10(8)14)17-21(18,19)12-4-2-3-11-13(12)16-20-15-11/h2-7,17H,14H2,1H3
InChIKeyDGRIAPMRYIKKBP-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.38
Rot. Bonds3

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

N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 43343951) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID43343951
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC NameN-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1N
InChIInChI=1S/C13H12N4O2S2/c1-8-5-6-9(7-10(8)14)17-21(18,19)12-4-2-3-11-13(12)16-20-15-11/h2-7,17H,14H2,1H3
InChIKeyDGRIAPMRYIKKBP-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-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343954
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22773871
N-(3-amino-4-methylphenyl)-2-methylbenzenesulfonamide
CID 39375386
N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3621069
N-(2-amino-5-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343945
methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate
CID 71612164
diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate
CID 22773021
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22774605
N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202569
methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate
CID 22774356
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22205131

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 43343951) is N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is Cc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1N.
What is the InChIKey of N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is DGRIAPMRYIKKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-8-5-6-9(7-10(8)14)17-21(18,19)12-4-2-3-11-13(12)16-20-15-11/h2-7,17H,14H2,1H3.
What are the key properties of N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(3-amino-4-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-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 43343951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).