2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide

C12H13BrFN3O2S2 — CID 106491632

IUPAC2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide
SMILESCCc1nc(NS(=O)(=O)c2cc(Br)c(F)cc2N)sc1C
InChIInChI=1S/C12H13BrFN3O2S2/c1-3-10-6(2)20-12(16-10)17-21(18,19)11-4-7(13)8(14)5-9(11)15/h4-5H,3,15H2,1-2H3,(H,16,17)
InChIKeyKBXZVZQAMMWZGG-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.30
Rot. Bonds4

About 2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide

2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide (PubChem CID 106491632) has the molecular formula C12H13BrFN3O2S2 and a molecular weight of 394.29 g/mol. Its IUPAC name is 2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide
PubChem CID106491632
Molecular FormulaC12H13BrFN3O2S2
Molecular Weight394.29 g/mol
Exact Mass392.96
IUPAC Name2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide
SMILESCCc1nc(NS(=O)(=O)c2cc(Br)c(F)cc2N)sc1C
InChIInChI=1S/C12H13BrFN3O2S2/c1-3-10-6(2)20-12(16-10)17-21(18,19)11-4-7(13)8(14)5-9(11)15/h4-5H,3,15H2,1-2H3,(H,16,17)
InChIKeyKBXZVZQAMMWZGG-UHFFFAOYSA-N
XLogP3.30
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(6-bromobenzo[d]thiazol-2-yl)-4-fluorobenzenesulfonamide
CID 16934085
N-(6-bromo-1,3-benzothiazol-2-yl)-2,4-difluorobenzenesulfonamide
CID 22201571
N-(6-bromo-1,3-benzothiazol-2-yl)-2,5-difluorobenzenesulfonamide
CID 22201573
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-difluorobenzenesulfonamide
CID 22201574
2-amino-4-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 28521848
2-amino-5-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 54888797
2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide
CID 61066614
2-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide
CID 61074517
2-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide
CID 61463892
4-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,6-difluorobenzenesulfonamide
CID 61463895
2-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-fluorobenzenesulfonamide
CID 61463933
3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide
CID 61463999

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide (CID 106491632) is 2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide is CCc1nc(NS(=O)(=O)c2cc(Br)c(F)cc2N)sc1C.
What is the InChIKey of 2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide?
The InChIKey is KBXZVZQAMMWZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O2S2/c1-3-10-6(2)20-12(16-10)17-21(18,19)11-4-7(13)8(14)5-9(11)15/h4-5H,3,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide?
2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide has a molecular weight of 394.29 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 106491632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).