6-nitro-1H-benzimidazole-2-sulfonamide

C7H6N4O4S — CID 3087602

IUPAC6-nitro-1H-benzimidazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C7H6N4O4S/c8-16(14,15)7-9-5-2-1-4(11(12)13)3-6(5)10-7/h1-3H,(H,9,10)(H2,8,14,15)
InChIKeyOWCGSWVKRZFCJD-UHFFFAOYSA-N
MW242.22 g/mol
LogP0.12
Rot. Bonds2

About 6-nitro-1H-benzimidazole-2-sulfonamide

6-nitro-1H-benzimidazole-2-sulfonamide (PubChem CID 3087602) has the molecular formula C7H6N4O4S and a molecular weight of 242.22 g/mol. Its IUPAC name is 6-nitro-1H-benzimidazole-2-sulfonamide.

Molecular Properties

Compound Name6-nitro-1H-benzimidazole-2-sulfonamide
PubChem CID3087602
Molecular FormulaC7H6N4O4S
Molecular Weight242.22 g/mol
Exact Mass242.01
IUPAC Name6-nitro-1H-benzimidazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C7H6N4O4S/c8-16(14,15)7-9-5-2-1-4(11(12)13)3-6(5)10-7/h1-3H,(H,9,10)(H2,8,14,15)
InChIKeyOWCGSWVKRZFCJD-UHFFFAOYSA-N
XLogP0.12
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-1H-benzimidazole-2-sulfonamide?
The IUPAC name of 6-nitro-1H-benzimidazole-2-sulfonamide (CID 3087602) is 6-nitro-1H-benzimidazole-2-sulfonamide.
What is the SMILES notation for 6-nitro-1H-benzimidazole-2-sulfonamide?
The canonical SMILES for 6-nitro-1H-benzimidazole-2-sulfonamide is NS(=O)(=O)c1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 6-nitro-1H-benzimidazole-2-sulfonamide?
The InChIKey is OWCGSWVKRZFCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O4S/c8-16(14,15)7-9-5-2-1-4(11(12)13)3-6(5)10-7/h1-3H,(H,9,10)(H2,8,14,15).
What are the key properties of 6-nitro-1H-benzimidazole-2-sulfonamide?
6-nitro-1H-benzimidazole-2-sulfonamide has a molecular weight of 242.22 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 3087602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).