N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide

C13H10ClN3O2S2 — CID 28528726

IUPACN-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
SMILESNc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C13H10ClN3O2S2/c14-8-1-4-10(5-2-8)21(18,19)17-13-16-11-6-3-9(15)7-12(11)20-13/h1-7H,15H2,(H,16,17)
InChIKeyGKXYHULGPQHWHL-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.33
Rot. Bonds3

About N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide

N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide (PubChem CID 28528726) has the molecular formula C13H10ClN3O2S2 and a molecular weight of 339.83 g/mol. Its IUPAC name is N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
PubChem CID28528726
Molecular FormulaC13H10ClN3O2S2
Molecular Weight339.83 g/mol
Exact Mass338.99
IUPAC NameN-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
SMILESNc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C13H10ClN3O2S2/c14-8-1-4-10(5-2-8)21(18,19)17-13-16-11-6-3-9(15)7-12(11)20-13/h1-7H,15H2,(H,16,17)
InChIKeyGKXYHULGPQHWHL-UHFFFAOYSA-N
XLogP3.33
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 16934058
N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 16934052
N-(6-amino-1,3-benzothiazol-2-yl)-2-chlorobenzenesulfonamide
CID 28970981
N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 129127454
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-5-sulfonamide
CID 43456406
4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 3745144
N-(6-amino-1,3-benzothiazol-2-yl)-3-fluoropyridine-2-sulfonamide
CID 103298546
2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63231401
2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide
CID 42649926
2-N-(cyclopropylsulfamoyl)-1,3-benzothiazole-2,6-diamine
CID 114804253
N-benzo[g][1,3]benzothiazol-2-yl-4-chlorobenzenesulfonamide
CID 16934053
4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 121004629

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide?
The IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide (CID 28528726) is N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide?
The canonical SMILES for N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide is Nc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide?
The InChIKey is GKXYHULGPQHWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S2/c14-8-1-4-10(5-2-8)21(18,19)17-13-16-11-6-3-9(15)7-12(11)20-13/h1-7H,15H2,(H,16,17).
What are the key properties of N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide?
N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide has a molecular weight of 339.83 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide is sourced from PubChem (CID 28528726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).