N-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide

C12H12BrN3O3S2 — CID 114625789

IUPACN-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide
SMILESCC(=O)c1csc(NS(=O)(=O)c2cc(N)c(Br)cc2C)n1
InChIInChI=1S/C12H12BrN3O3S2/c1-6-3-8(13)9(14)4-11(6)21(18,19)16-12-15-10(5-20-12)7(2)17/h3-5H,14H2,1-2H3,(H,15,16)
InChIKeyHYZHLCLKXPYYFJ-UHFFFAOYSA-N
MW390.28 g/mol
LogP2.80
Rot. Bonds4

About N-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide

N-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide (PubChem CID 114625789) has the molecular formula C12H12BrN3O3S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is N-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide
PubChem CID114625789
Molecular FormulaC12H12BrN3O3S2
Molecular Weight390.28 g/mol
Exact Mass388.95
IUPAC NameN-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide
SMILESCC(=O)c1csc(NS(=O)(=O)c2cc(N)c(Br)cc2C)n1
InChIInChI=1S/C12H12BrN3O3S2/c1-6-3-8(13)9(14)4-11(6)21(18,19)16-12-15-10(5-20-12)7(2)17/h3-5H,14H2,1-2H3,(H,15,16)
InChIKeyHYZHLCLKXPYYFJ-UHFFFAOYSA-N
XLogP2.80
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide?
The IUPAC name of N-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide (CID 114625789) is N-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide?
The canonical SMILES for N-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide is CC(=O)c1csc(NS(=O)(=O)c2cc(N)c(Br)cc2C)n1.
What is the InChIKey of N-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide?
The InChIKey is HYZHLCLKXPYYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3S2/c1-6-3-8(13)9(14)4-11(6)21(18,19)16-12-15-10(5-20-12)7(2)17/h3-5H,14H2,1-2H3,(H,15,16).
What are the key properties of N-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide?
N-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide has a molecular weight of 390.28 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide is sourced from PubChem (CID 114625789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).