6-nitro-1,3-benzothiazole-2-sulfonamide

C7H5N3O4S2 — CID 13393427

IUPAC6-nitro-1,3-benzothiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C7H5N3O4S2/c8-16(13,14)7-9-5-2-1-4(10(11)12)3-6(5)15-7/h1-3H,(H2,8,13,14)
InChIKeyVDPWQQORTOWPSP-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.85
Rot. Bonds2

About 6-nitro-1,3-benzothiazole-2-sulfonamide

6-nitro-1,3-benzothiazole-2-sulfonamide (PubChem CID 13393427) has the molecular formula C7H5N3O4S2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 6-nitro-1,3-benzothiazole-2-sulfonamide.

Molecular Properties

Compound Name6-nitro-1,3-benzothiazole-2-sulfonamide
PubChem CID13393427
Molecular FormulaC7H5N3O4S2
Molecular Weight259.27 g/mol
Exact Mass258.97
IUPAC Name6-nitro-1,3-benzothiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C7H5N3O4S2/c8-16(13,14)7-9-5-2-1-4(10(11)12)3-6(5)15-7/h1-3H,(H2,8,13,14)
InChIKeyVDPWQQORTOWPSP-UHFFFAOYSA-N
XLogP0.85
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.85
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 6-nitro-1,3-benzothiazole-2-sulfonamide?
The IUPAC name of 6-nitro-1,3-benzothiazole-2-sulfonamide (CID 13393427) is 6-nitro-1,3-benzothiazole-2-sulfonamide.
What is the SMILES notation for 6-nitro-1,3-benzothiazole-2-sulfonamide?
The canonical SMILES for 6-nitro-1,3-benzothiazole-2-sulfonamide is NS(=O)(=O)c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 6-nitro-1,3-benzothiazole-2-sulfonamide?
The InChIKey is VDPWQQORTOWPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O4S2/c8-16(13,14)7-9-5-2-1-4(10(11)12)3-6(5)15-7/h1-3H,(H2,8,13,14).
What are the key properties of 6-nitro-1,3-benzothiazole-2-sulfonamide?
6-nitro-1,3-benzothiazole-2-sulfonamide has a molecular weight of 259.27 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,3-benzothiazole-2-sulfonamide is sourced from PubChem (CID 13393427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).