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

C9H7N3O4S2 — CID 2862458

IUPAC3-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2nccs2)c1
InChIInChI=1S/C9H7N3O4S2/c13-12(14)7-2-1-3-8(6-7)18(15,16)11-9-10-4-5-17-9/h1-6H,(H,10,11)
InChIKeyUUOHQDRTUQYINZ-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.85
Rot. Bonds4

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

3-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 2862458) has the molecular formula C9H7N3O4S2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID2862458
Molecular FormulaC9H7N3O4S2
Molecular Weight285.31 g/mol
Exact Mass284.99
IUPAC Name3-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2nccs2)c1
InChIInChI=1S/C9H7N3O4S2/c13-12(14)7-2-1-3-8(6-7)18(15,16)11-9-10-4-5-17-9/h1-6H,(H,10,11)
InChIKeyUUOHQDRTUQYINZ-UHFFFAOYSA-N
XLogP1.85
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.85
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 3-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 2862458) is 3-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nccs2)c1.
What is the InChIKey of 3-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is UUOHQDRTUQYINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4S2/c13-12(14)7-2-1-3-8(6-7)18(15,16)11-9-10-4-5-17-9/h1-6H,(H,10,11).
What are the key properties of 3-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 285.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 2862458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).