6-cyano-N-diazobenzimidazole-1-sulfonamide

C8H4N6O2S — CID 134298677

IUPAC6-cyano-N-diazobenzimidazole-1-sulfonamide
SMILESN#Cc1ccc2ncn(S(=O)(=O)N=[N+]=[N-])c2c1
InChIInChI=1S/C8H4N6O2S/c9-4-6-1-2-7-8(3-6)14(5-11-7)17(15,16)13-12-10/h1-3,5H
InChIKeyDVRUJOWPQUUULW-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.31
Rot. Bonds2

About 6-cyano-N-diazobenzimidazole-1-sulfonamide

6-cyano-N-diazobenzimidazole-1-sulfonamide (PubChem CID 134298677) has the molecular formula C8H4N6O2S and a molecular weight of 248.23 g/mol. Its IUPAC name is 6-cyano-N-diazobenzimidazole-1-sulfonamide.

Molecular Properties

Compound Name6-cyano-N-diazobenzimidazole-1-sulfonamide
PubChem CID134298677
Molecular FormulaC8H4N6O2S
Molecular Weight248.23 g/mol
Exact Mass248.01
IUPAC Name6-cyano-N-diazobenzimidazole-1-sulfonamide
SMILESN#Cc1ccc2ncn(S(=O)(=O)N=[N+]=[N-])c2c1
InChIInChI=1S/C8H4N6O2S/c9-4-6-1-2-7-8(3-6)14(5-11-7)17(15,16)13-12-10/h1-3,5H
InChIKeyDVRUJOWPQUUULW-UHFFFAOYSA-N
XLogP1.31
TPSA124.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-diazobenzimidazole-1-sulfonamide?
The IUPAC name of 6-cyano-N-diazobenzimidazole-1-sulfonamide (CID 134298677) is 6-cyano-N-diazobenzimidazole-1-sulfonamide.
What is the SMILES notation for 6-cyano-N-diazobenzimidazole-1-sulfonamide?
The canonical SMILES for 6-cyano-N-diazobenzimidazole-1-sulfonamide is N#Cc1ccc2ncn(S(=O)(=O)N=[N+]=[N-])c2c1.
What is the InChIKey of 6-cyano-N-diazobenzimidazole-1-sulfonamide?
The InChIKey is DVRUJOWPQUUULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N6O2S/c9-4-6-1-2-7-8(3-6)14(5-11-7)17(15,16)13-12-10/h1-3,5H.
What are the key properties of 6-cyano-N-diazobenzimidazole-1-sulfonamide?
6-cyano-N-diazobenzimidazole-1-sulfonamide has a molecular weight of 248.23 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-diazobenzimidazole-1-sulfonamide is sourced from PubChem (CID 134298677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).