N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

C14H11N3O3S2 — CID 3621069

IUPACN-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C14H11N3O3S2/c1-9(18)10-5-7-11(8-6-10)17-22(19,20)13-4-2-3-12-14(13)16-21-15-12/h2-8,17H,1H3
InChIKeyQUHHPTFFTXDUAA-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.69
Rot. Bonds4

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

N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 3621069) has the molecular formula C14H11N3O3S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID3621069
Molecular FormulaC14H11N3O3S2
Molecular Weight333.39 g/mol
Exact Mass333.02
IUPAC NameN-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C14H11N3O3S2/c1-9(18)10-5-7-11(8-6-10)17-22(19,20)13-4-2-3-12-14(13)16-21-15-12/h2-8,17H,1H3
InChIKeyQUHHPTFFTXDUAA-UHFFFAOYSA-N
XLogP2.69
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22773871
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea
CID 46534987
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-[5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-1,3-benzothiazol-2-yl]acetamide
CID 20971892
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-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 90447735
methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate
CID 22774356
N-(3-acetylphenyl)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanamide
CID 3239184
N-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,2-dimethylpropanamide
CID 47271325
N-(4-acetylphenyl)-3-methylquinoline-8-sulfonamide
CID 31670142

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 3621069) is N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is CC(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is QUHHPTFFTXDUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S2/c1-9(18)10-5-7-11(8-6-10)17-22(19,20)13-4-2-3-12-14(13)16-21-15-12/h2-8,17H,1H3.
What are the key properties of N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 333.39 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 3621069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).