3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride

C13H11Br2ClN2O4S5 — CID 158714771

IUPAC3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride
SMILESCc1nc(NS(=O)(=O)c2sccc2Br)sc1C.O=S(=O)(Cl)c1sccc1Br
InChIInChI=1S/C9H9BrN2O2S3.C4H2BrClO2S2/c1-5-6(2)16-9(11-5)12-17(13,14)8-7(10)3-4-15-8;5-3-1-2-9-4(3)10(6,7)8/h3-4H,1-2H3,(H,11,12);1-2H
InChIKeyIJEFYAMWGGWTRD-UHFFFAOYSA-N
MW614.84 g/mol
LogP5.82
Rot. Bonds4

About 3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride

3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride (PubChem CID 158714771) has the molecular formula C13H11Br2ClN2O4S5 and a molecular weight of 614.84 g/mol. Its IUPAC name is 3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride
PubChem CID158714771
Molecular FormulaC13H11Br2ClN2O4S5
Molecular Weight614.84 g/mol
Exact Mass611.74
IUPAC Name3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride
SMILESCc1nc(NS(=O)(=O)c2sccc2Br)sc1C.O=S(=O)(Cl)c1sccc1Br
InChIInChI=1S/C9H9BrN2O2S3.C4H2BrClO2S2/c1-5-6(2)16-9(11-5)12-17(13,14)8-7(10)3-4-15-8;5-3-1-2-9-4(3)10(6,7)8/h3-4H,1-2H3,(H,11,12);1-2H
InChIKeyIJEFYAMWGGWTRD-UHFFFAOYSA-N
XLogP5.82
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.84
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-bromo-6-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 100742356
3-bromo-N-(4,6-dimethylpyrimidin-2-yl)thiophene-2-sulfonamide
CID 54951923
4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbenzenesulfonamide
CID 60675416
3-bromo-N-ethylthiophene-2-sulfonamide
CID 61072476
5-bromo-6-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyridine-3-sulfonamide
CID 4730084
3-bromo-N-(4-bromo-2,6-dichlorophenyl)thiophene-2-sulfonamide
CID 61456465
3-bromo-N-(2-bromo-5-chloro-4-methylphenyl)thiophene-2-sulfonamide
CID 113445600
3-bromo-N-(2,5-dichloro-4-methylphenyl)thiophene-2-sulfonamide
CID 113319012
3-bromo-N-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide
CID 55259447
ethyl 2-[2-[(3-bromothiophen-2-yl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 61456143
5-[(3-bromothiophen-2-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 61458183
3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyridine-2-sulfonamide
CID 103305618

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride?
The IUPAC name of 3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride (CID 158714771) is 3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride.
What is the SMILES notation for 3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride?
The canonical SMILES for 3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride is Cc1nc(NS(=O)(=O)c2sccc2Br)sc1C.O=S(=O)(Cl)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride?
The InChIKey is IJEFYAMWGGWTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2S3.C4H2BrClO2S2/c1-5-6(2)16-9(11-5)12-17(13,14)8-7(10)3-4-15-8;5-3-1-2-9-4(3)10(6,7)8/h3-4H,1-2H3,(H,11,12);1-2H.
What are the key properties of 3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride?
3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride has a molecular weight of 614.84 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide;3-bromothiophene-2-sulfonyl chloride is sourced from PubChem (CID 158714771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).