N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide

C13H8BrClN2O2S2 — CID 129127454

IUPACN-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc2cc(Br)ccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C13H8BrClN2O2S2/c14-8-1-6-12-11(7-8)16-13(20-12)17-21(18,19)10-4-2-9(15)3-5-10/h1-7H,(H,16,17)
InChIKeyGKXHQVHWIABSHZ-UHFFFAOYSA-N
MW403.71 g/mol
LogP4.51
Rot. Bonds3

About N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide

N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide (PubChem CID 129127454) has the molecular formula C13H8BrClN2O2S2 and a molecular weight of 403.71 g/mol. Its IUPAC name is N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
PubChem CID129127454
Molecular FormulaC13H8BrClN2O2S2
Molecular Weight403.71 g/mol
Exact Mass401.89
IUPAC NameN-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc2cc(Br)ccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C13H8BrClN2O2S2/c14-8-1-6-12-11(7-8)16-13(20-12)17-21(18,19)10-4-2-9(15)3-5-10/h1-7H,(H,16,17)
InChIKeyGKXHQVHWIABSHZ-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-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 16934052
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-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-chlorobenzenesulfonamide
CID 91966356
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
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
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435
N-(5-chloro-1,3-benzothiazol-2-yl)-4-[2-(5-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 57309366
N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide
CID 167803711
5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine
CID 63546956

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide?
The IUPAC name of N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide (CID 129127454) is N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide?
The canonical SMILES for N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide is O=S(=O)(Nc1nc2cc(Br)ccc2s1)c1ccc(Cl)cc1.
What is the InChIKey of N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide?
The InChIKey is GKXHQVHWIABSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O2S2/c14-8-1-6-12-11(7-8)16-13(20-12)17-21(18,19)10-4-2-9(15)3-5-10/h1-7H,(H,16,17).
What are the key properties of N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide?
N-(5-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-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide is sourced from PubChem (CID 129127454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).