5-nitro-1H-benzimidazole-4-sulfonyl chloride

C7H4ClN3O4S — CID 131479443

IUPAC5-nitro-1H-benzimidazole-4-sulfonyl chloride
SMILESO=[N+]([O-])c1ccc2[nH]cnc2c1S(=O)(=O)Cl
InChIInChI=1S/C7H4ClN3O4S/c8-16(14,15)7-5(11(12)13)2-1-4-6(7)10-3-9-4/h1-3H,(H,9,10)
InChIKeyJITSIBKDWMVUJJ-UHFFFAOYSA-N
MW261.65 g/mol
LogP1.40
Rot. Bonds2

About 5-nitro-1H-benzimidazole-4-sulfonyl chloride

5-nitro-1H-benzimidazole-4-sulfonyl chloride (PubChem CID 131479443) has the molecular formula C7H4ClN3O4S and a molecular weight of 261.65 g/mol. Its IUPAC name is 5-nitro-1H-benzimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-nitro-1H-benzimidazole-4-sulfonyl chloride
PubChem CID131479443
Molecular FormulaC7H4ClN3O4S
Molecular Weight261.65 g/mol
Exact Mass260.96
IUPAC Name5-nitro-1H-benzimidazole-4-sulfonyl chloride
SMILESO=[N+]([O-])c1ccc2[nH]cnc2c1S(=O)(=O)Cl
InChIInChI=1S/C7H4ClN3O4S/c8-16(14,15)7-5(11(12)13)2-1-4-6(7)10-3-9-4/h1-3H,(H,9,10)
InChIKeyJITSIBKDWMVUJJ-UHFFFAOYSA-N
XLogP1.40
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.65
LogP ≤ 51.40
H-Bond Donors ≤ 51
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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Related Compounds

5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride
CID 131295997
6-nitro-1H-benzimidazole-5-sulfonyl chloride
CID 137214254
4,7-dinitro-1H-benzimidazole
CID 119091833
aminophosphonic acid;4-nitro-1H-benzimidazole
CID 66650456
6-methyl-4-nitro-1H-benzimidazole
CID 46707907
2-bromo-4-nitropyridine-3-sulfonyl chloride
CID 130935800
7-nitro-3H-benzimidazole-5-carbonitrile
CID 130772161
7-nitro-3H-benzimidazol-4-ol
CID 130770665
2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride
CID 171029859
4,7-dichloro-6-nitro-1H-benzimidazole
CID 95909581
6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride
CID 172969836
4-(trifluoromethoxy)-1H-benzimidazole-5-sulfonyl chloride
CID 131392639

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1H-benzimidazole-4-sulfonyl chloride?
The IUPAC name of 5-nitro-1H-benzimidazole-4-sulfonyl chloride (CID 131479443) is 5-nitro-1H-benzimidazole-4-sulfonyl chloride.
What is the SMILES notation for 5-nitro-1H-benzimidazole-4-sulfonyl chloride?
The canonical SMILES for 5-nitro-1H-benzimidazole-4-sulfonyl chloride is O=[N+]([O-])c1ccc2[nH]cnc2c1S(=O)(=O)Cl.
What is the InChIKey of 5-nitro-1H-benzimidazole-4-sulfonyl chloride?
The InChIKey is JITSIBKDWMVUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O4S/c8-16(14,15)7-5(11(12)13)2-1-4-6(7)10-3-9-4/h1-3H,(H,9,10).
What are the key properties of 5-nitro-1H-benzimidazole-4-sulfonyl chloride?
5-nitro-1H-benzimidazole-4-sulfonyl chloride has a molecular weight of 261.65 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-benzimidazole-4-sulfonyl chloride is sourced from PubChem (CID 131479443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).