5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide

C13H16BrN3O2S2 — CID 65206542

IUPAC5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C)(C)c1csc(NS(=O)(=O)c2cc(N)ccc2Br)n1
InChIInChI=1S/C13H16BrN3O2S2/c1-13(2,3)11-7-20-12(16-11)17-21(18,19)10-6-8(15)4-5-9(10)14/h4-7H,15H2,1-3H3,(H,16,17)
InChIKeyWKXWVZPTGHZNCF-UHFFFAOYSA-N
MW390.33 g/mol
LogP3.59
Rot. Bonds3

About 5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide

5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 65206542) has the molecular formula C13H16BrN3O2S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID65206542
Molecular FormulaC13H16BrN3O2S2
Molecular Weight390.33 g/mol
Exact Mass388.99
IUPAC Name5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C)(C)c1csc(NS(=O)(=O)c2cc(N)ccc2Br)n1
InChIInChI=1S/C13H16BrN3O2S2/c1-13(2,3)11-7-20-12(16-11)17-21(18,19)10-6-8(15)4-5-9(10)14/h4-7H,15H2,1-3H3,(H,16,17)
InChIKeyWKXWVZPTGHZNCF-UHFFFAOYSA-N
XLogP3.59
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide (CID 65206542) is 5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide is CC(C)(C)c1csc(NS(=O)(=O)c2cc(N)ccc2Br)n1.
What is the InChIKey of 5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is WKXWVZPTGHZNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S2/c1-13(2,3)11-7-20-12(16-11)17-21(18,19)10-6-8(15)4-5-9(10)14/h4-7H,15H2,1-3H3,(H,16,17).
What are the key properties of 5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide?
5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 390.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 65206542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).