5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide

C9H7BrN4O4S2 — CID 62146498

IUPAC5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide
SMILESNc1ccc([N+](=O)[O-])c(S(=O)(=O)Nc2ncc(Br)s2)c1
InChIInChI=1S/C9H7BrN4O4S2/c10-8-4-12-9(19-8)13-20(17,18)7-3-5(11)1-2-6(7)14(15)16/h1-4H,11H2,(H,12,13)
InChIKeyPQFLWECVZOZXHO-UHFFFAOYSA-N
MW379.22 g/mol
LogP2.20
Rot. Bonds4

About 5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide

5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 62146498) has the molecular formula C9H7BrN4O4S2 and a molecular weight of 379.22 g/mol. Its IUPAC name is 5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide
PubChem CID62146498
Molecular FormulaC9H7BrN4O4S2
Molecular Weight379.22 g/mol
Exact Mass377.91
IUPAC Name5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide
SMILESNc1ccc([N+](=O)[O-])c(S(=O)(=O)Nc2ncc(Br)s2)c1
InChIInChI=1S/C9H7BrN4O4S2/c10-8-4-12-9(19-8)13-20(17,18)7-3-5(11)1-2-6(7)14(15)16/h1-4H,11H2,(H,12,13)
InChIKeyPQFLWECVZOZXHO-UHFFFAOYSA-N
XLogP2.20
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 60785749
N-(5-bromo-1,3-thiazol-2-yl)-2-chloro-4-nitrobenzenesulfonamide
CID 60783868
5-amino-N-(3-fluoro-4-pyridinyl)-2-nitrobenzenesulfonamide
CID 107595401
5-amino-2-nitro-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62902722
4-bromo-N-(5-bromo-1,3-thiazol-2-yl)-3-fluorobenzenesulfonamide
CID 107649952
N-(5-bromo-1,3-thiazol-2-yl)-4-hydroxybenzenesulfonamide
CID 60785748
4-hydrazinyl-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide
CID 43325334
4-amino-N-(5-chloro-2-pyridinyl)-2-nitrobenzenesulfonamide
CID 62144754
N-(5-bromo-1,3-thiazol-2-yl)-2,4,6-trifluorobenzenesulfonamide
CID 54881580
5-(aminomethyl)-N-(5-bromo-1,3-thiazol-2-yl)thiophene-2-sulfonamide
CID 60785281
4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997793
5-amino-2-(5-bromo-1,3-thiazol-2-yl)-N-tert-butylbenzenesulfonamide
CID 137408595

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide (CID 62146498) is 5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide is Nc1ccc([N+](=O)[O-])c(S(=O)(=O)Nc2ncc(Br)s2)c1.
What is the InChIKey of 5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is PQFLWECVZOZXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O4S2/c10-8-4-12-9(19-8)13-20(17,18)7-3-5(11)1-2-6(7)14(15)16/h1-4H,11H2,(H,12,13).
What are the key properties of 5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide?
5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide has a molecular weight of 379.22 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(5-bromo-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62146498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).