Basic information
- CAS
27455-35-2- Standard SMILES
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)cc1- InChIKey
WMURJEAPJJBHNQ-UHFFFAOYSA-N- Molecular formula
- C17H13ClN4O5S
- Average molar mass
- 420.8 g/mol
- Monoisotopic mass
- 420.0295184
Names & identifiers
- Preferred name
- 4H-1-Benzopyran-2-carboxanilide, 4'-(amidinosulfamoyl)-6-chloro-4-oxo-
- IUPAC
- 6-chloro-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-oxochromene-2-carboxamide
- English name
- N-[4-(Amidinosulfamoyl)phenyl]-6-chloro-4-oxo-4H-1-benzopyran-2-carboxamide
- Molecular formula
- C17H13ClN4O5S
- Molecular weight
- 420.83
Names & synonyms
4H-1-BENZOPYRAN-2-CARBOXANILIDE, 4'-(AMIDINOSULFAMOYL)-6-CHLORO-4-OXO-27455-35-2BRN 14097824'-(Amidinosulfamoyl)-6-chloro-4-oxo-4H-1-benzopyran-2-carboxanilideDTXSID701818704H-1-Benzopyran-2-carboxamide, N-(4-(((aminoiminomethyl)amino)sulfonyl)phenyl)-6-chloro-4-oxo-6-Chloro-N-{4-[(diaminomethylidene)sulfamoyl]phenyl}-4-oxo-4H-1-benzopyran-2-carboxamideN-[4-(Amidinosulfamoyl)phenyl]-6-chloro-4-oxo-4H-1-benzopyran-2-carboxamide4H-1-Benzopyran-2-carboxamide, N-[4-[[(aminoiminomethyl)amino]sulfonyl]phenyl]-6-chloro-4-oxo-
Database identifiers
- CAS
27455-35-2- PubChem CID
- 33859
- DTXSID
DTXSID70181870- Nikkaji
- J132.081E
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 162 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 795
Physicochemical properties
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- pka
- 10.92 · 10.92±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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