6H-1,4-benzodiazepine-5-sulfonamide

C9H9N3O2S — CID 67364284

IUPAC6H-1,4-benzodiazepine-5-sulfonamide
SMILESNS(=O)(=O)C1=C2CC=CC=C2N=CC=N1
InChIInChI=1S/C9H9N3O2S/c10-15(13,14)9-7-3-1-2-4-8(7)11-5-6-12-9/h1-2,4-6H,3H2,(H2,10,13,14)
InChIKeyXDFAVQOISYYMPA-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.49
Rot. Bonds1

About 6H-1,4-benzodiazepine-5-sulfonamide

6H-1,4-benzodiazepine-5-sulfonamide (PubChem CID 67364284) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 6H-1,4-benzodiazepine-5-sulfonamide.

Molecular Properties

Compound Name6H-1,4-benzodiazepine-5-sulfonamide
PubChem CID67364284
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name6H-1,4-benzodiazepine-5-sulfonamide
SMILESNS(=O)(=O)C1=C2CC=CC=C2N=CC=N1
InChIInChI=1S/C9H9N3O2S/c10-15(13,14)9-7-3-1-2-4-8(7)11-5-6-12-9/h1-2,4-6H,3H2,(H2,10,13,14)
InChIKeyXDFAVQOISYYMPA-UHFFFAOYSA-N
XLogP0.49
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6H-1,4-benzodiazepine-5-sulfonamide?
The IUPAC name of 6H-1,4-benzodiazepine-5-sulfonamide (CID 67364284) is 6H-1,4-benzodiazepine-5-sulfonamide.
What is the SMILES notation for 6H-1,4-benzodiazepine-5-sulfonamide?
The canonical SMILES for 6H-1,4-benzodiazepine-5-sulfonamide is NS(=O)(=O)C1=C2CC=CC=C2N=CC=N1.
What is the InChIKey of 6H-1,4-benzodiazepine-5-sulfonamide?
The InChIKey is XDFAVQOISYYMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c10-15(13,14)9-7-3-1-2-4-8(7)11-5-6-12-9/h1-2,4-6H,3H2,(H2,10,13,14).
What are the key properties of 6H-1,4-benzodiazepine-5-sulfonamide?
6H-1,4-benzodiazepine-5-sulfonamide has a molecular weight of 223.26 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-1,4-benzodiazepine-5-sulfonamide is sourced from PubChem (CID 67364284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).