N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide

C12H9BrF2N2O3S2 — CID 11200726

IUPACN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide
SMILESCC(=O)c1sc(NS(=O)(=O)c2cc(F)c(Br)cc2F)nc1C
InChIInChI=1S/C12H9BrF2N2O3S2/c1-5-11(6(2)18)21-12(16-5)17-22(19,20)10-4-8(14)7(13)3-9(10)15/h3-4H,1-2H3,(H,16,17)
InChIKeyZXVTWAQODHNRHF-UHFFFAOYSA-N
MW411.25 g/mol
LogP3.50
Rot. Bonds4

About N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide (PubChem CID 11200726) has the molecular formula C12H9BrF2N2O3S2 and a molecular weight of 411.25 g/mol. Its IUPAC name is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide
PubChem CID11200726
Molecular FormulaC12H9BrF2N2O3S2
Molecular Weight411.25 g/mol
Exact Mass409.92
IUPAC NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide
SMILESCC(=O)c1sc(NS(=O)(=O)c2cc(F)c(Br)cc2F)nc1C
InChIInChI=1S/C12H9BrF2N2O3S2/c1-5-11(6(2)18)21-12(16-5)17-22(19,20)10-4-8(14)7(13)3-9(10)15/h3-4H,1-2H3,(H,16,17)
InChIKeyZXVTWAQODHNRHF-UHFFFAOYSA-N
XLogP3.50
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide (CID 11200726) is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide is CC(=O)c1sc(NS(=O)(=O)c2cc(F)c(Br)cc2F)nc1C.
What is the InChIKey of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide?
The InChIKey is ZXVTWAQODHNRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O3S2/c1-5-11(6(2)18)21-12(16-5)17-22(19,20)10-4-8(14)7(13)3-9(10)15/h3-4H,1-2H3,(H,16,17).
What are the key properties of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide?
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide has a molecular weight of 411.25 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-bromo-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 11200726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).