5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide

C11H7BrN2O3S3 — CID 50800200

IUPAC5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide
SMILESO=c1[nH]c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2s1
InChIInChI=1S/C11H7BrN2O3S3/c12-9-3-4-10(19-9)20(16,17)14-6-1-2-7-8(5-6)18-11(15)13-7/h1-5,14H,(H,13,15)
InChIKeyJYJNNBXEOSVOHB-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.21
Rot. Bonds3

About 5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide

5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide (PubChem CID 50800200) has the molecular formula C11H7BrN2O3S3 and a molecular weight of 391.29 g/mol. Its IUPAC name is 5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide
PubChem CID50800200
Molecular FormulaC11H7BrN2O3S3
Molecular Weight391.29 g/mol
Exact Mass389.88
IUPAC Name5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide
SMILESO=c1[nH]c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2s1
InChIInChI=1S/C11H7BrN2O3S3/c12-9-3-4-10(19-9)20(16,17)14-6-1-2-7-8(5-6)18-11(15)13-7/h1-5,14H,(H,13,15)
InChIKeyJYJNNBXEOSVOHB-UHFFFAOYSA-N
XLogP3.21
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(1H-indol-5-yl)thiophene-2-sulfonamide
CID 60580032
5-bromo-N-(3-hydroxy-4-methylphenyl)thiophene-2-sulfonamide
CID 3818227
N-(4-aminophenyl)-5-bromothiophene-2-sulfonamide
CID 43166676
5-bromo-N-[4-(methanesulfonamido)phenyl]thiophene-2-sulfonamide
CID 31073677
5-bromo-N-(3-fluoro-4-methylphenyl)thiophene-2-sulfonamide
CID 8501268
5-bromo-N-(3-fluoro-4-hydroxyphenyl)thiophene-2-sulfonamide
CID 64782203
5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide
CID 90524932
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-sulfonamide
CID 1296568
5-bromo-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]thiophene-2-sulfonamide
CID 126136963
5-bromo-N-(4-tert-butylphenyl)thiophene-2-sulfonamide
CID 3559353
5-bromo-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]thiophene-2-sulfonamide
CID 22193739
5-bromo-N-[4-(chloromethyl)phenyl]thiophene-2-sulfonamide
CID 65031324

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide (CID 50800200) is 5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide is O=c1[nH]c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2s1.
What is the InChIKey of 5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide?
The InChIKey is JYJNNBXEOSVOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O3S3/c12-9-3-4-10(19-9)20(16,17)14-6-1-2-7-8(5-6)18-11(15)13-7/h1-5,14H,(H,13,15).
What are the key properties of 5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide?
5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide has a molecular weight of 391.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 50800200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).