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

C14H11BrN2O2S2 — CID 60661212

IUPACN-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H11BrN2O2S2/c1-9-6-7-10(15)8-13(9)21(18,19)17-14-16-11-4-2-3-5-12(11)20-14/h2-8H,1H3,(H,16,17)
InChIKeyIAJKUBARCPYNKS-UHFFFAOYSA-N
MW383.29 g/mol
LogP4.17
Rot. Bonds3

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

N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide (PubChem CID 60661212) has the molecular formula C14H11BrN2O2S2 and a molecular weight of 383.29 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide
PubChem CID60661212
Molecular FormulaC14H11BrN2O2S2
Molecular Weight383.29 g/mol
Exact Mass381.94
IUPAC NameN-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H11BrN2O2S2/c1-9-6-7-10(15)8-13(9)21(18,19)17-14-16-11-4-2-3-5-12(11)20-14/h2-8H,1H3,(H,16,17)
InChIKeyIAJKUBARCPYNKS-UHFFFAOYSA-N
XLogP4.17
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-chloro-2,5-dimethylbenzenesulfonamide
CID 19683407
N-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide
CID 61300831
5-bromo-2-methyl-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzenesulfonamide
CID 43593439
2-amino-N-(1,3-benzothiazol-2-yl)-5-fluorobenzenesulfonamide
CID 60986077
N-(1,3-benzothiazol-2-yl)-5-chlorothiophene-2-sulfonamide
CID 893880
N-(1,3-benzothiazol-2-yl)ethanesulfonamide
CID 1228177
4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 71362240
N-(6-bromo-1,3-benzothiazol-2-yl)-5-chlorothiophene-2-sulfonamide
CID 16934156
5-bromo-N-(2-fluoro-6-methylphenyl)-2-methylbenzenesulfonamide
CID 104705322
2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 35764710
N-(1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 60640584
N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 129127454

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide (CID 60661212) is N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide is Cc1ccc(Br)cc1S(=O)(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide?
The InChIKey is IAJKUBARCPYNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2S2/c1-9-6-7-10(15)8-13(9)21(18,19)17-14-16-11-4-2-3-5-12(11)20-14/h2-8H,1H3,(H,16,17).
What are the key properties of N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide?
N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide has a molecular weight of 383.29 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide is sourced from PubChem (CID 60661212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).