2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide

C9H6BrN3O4S2 — CID 61217456

IUPAC2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cnc(NS(=O)(=O)c2ccccc2Br)s1
InChIInChI=1S/C9H6BrN3O4S2/c10-6-3-1-2-4-7(6)19(16,17)12-9-11-5-8(18-9)13(14)15/h1-5H,(H,11,12)
InChIKeyDFGKYGOLGWFYIF-UHFFFAOYSA-N
MW364.20 g/mol
LogP2.61
Rot. Bonds4

About 2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide

2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 61217456) has the molecular formula C9H6BrN3O4S2 and a molecular weight of 364.20 g/mol. Its IUPAC name is 2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID61217456
Molecular FormulaC9H6BrN3O4S2
Molecular Weight364.20 g/mol
Exact Mass362.90
IUPAC Name2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cnc(NS(=O)(=O)c2ccccc2Br)s1
InChIInChI=1S/C9H6BrN3O4S2/c10-6-3-1-2-4-7(6)19(16,17)12-9-11-5-8(18-9)13(14)15/h1-5H,(H,11,12)
InChIKeyDFGKYGOLGWFYIF-UHFFFAOYSA-N
XLogP2.61
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide (CID 61217456) is 2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide is O=[N+]([O-])c1cnc(NS(=O)(=O)c2ccccc2Br)s1.
What is the InChIKey of 2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is DFGKYGOLGWFYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O4S2/c10-6-3-1-2-4-7(6)19(16,17)12-9-11-5-8(18-9)13(14)15/h1-5H,(H,11,12).
What are the key properties of 2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide?
2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 364.20 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 61217456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).