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

C13H8BrClN2O2S2 — CID 16934052

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccc(Br)cc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C13H8BrClN2O2S2/c14-8-1-6-11-12(7-8)20-13(16-11)17-21(18,19)10-4-2-9(15)3-5-10/h1-7H,(H,16,17)
InChIKeyCVNNQZCNWZTEBR-UHFFFAOYSA-N
MW403.71 g/mol
LogP4.51
Rot. Bonds3

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

N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide (PubChem CID 16934052) has the molecular formula C13H8BrClN2O2S2 and a molecular weight of 403.71 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
PubChem CID16934052
Molecular FormulaC13H8BrClN2O2S2
Molecular Weight403.71 g/mol
Exact Mass401.89
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc2ccc(Br)cc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C13H8BrClN2O2S2/c14-8-1-6-11-12(7-8)20-13(16-11)17-21(18,19)10-4-2-9(15)3-5-10/h1-7H,(H,16,17)
InChIKeyCVNNQZCNWZTEBR-UHFFFAOYSA-N
XLogP4.51
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.71
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 129127454
4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 16934058
N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 28528726
N-(6-bromo-1,3-benzothiazol-2-yl)-5-chlorothiophene-2-sulfonamide
CID 16934156
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-benzo[g][1,3]benzothiazol-2-yl-4-chlorobenzenesulfonamide
CID 16934053
6-bromo-N-(3,5-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79532935
N-(6-chloro-1,3-benzothiazol-2-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 108782569
2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide
CID 42649926
N-(6-chloro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 60592871
6-bromo-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 79533991

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide (CID 16934052) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide is O=S(=O)(Nc1nc2ccc(Br)cc2s1)c1ccc(Cl)cc1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide?
The InChIKey is CVNNQZCNWZTEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O2S2/c14-8-1-6-11-12(7-8)20-13(16-11)17-21(18,19)10-4-2-9(15)3-5-10/h1-7H,(H,16,17).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide has a molecular weight of 403.71 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide is sourced from PubChem (CID 16934052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).