Ebrotidine S,S-dioxide
Basic information
- CAS
152675-29-1- Standard SMILES
NC(N)=Nc1nc(CS(=O)(=O)CCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1- InChIKey
JFIWRQSYBXTJRY-UHFFFAOYSA-N- Molecular formula
- C14H17BrN6O4S3
- Average molar mass
- 509.4 g/mol
- Monoisotopic mass
- 507.96568
Overview
a metabolite of ebrotidine; structure given in first source
Names & identifiers
- Preferred name
- Ebrotidine S,S-dioxide
- IUPAC
- N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfonyl]ethyl]methanimidamide
- English name
- ebrotidine S,S-dioxide
- Molecular formula
- C14H17BrN6O4S3
- Molecular weight
- 509.42
Names & synonyms
Ebrotidine S,S-dioxide152675-29-1DTXSID50165097RefChem:136184DTXCID9087588N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfonyl]ethyl]methanimidamideBenzenesulfonamide, N-(((2-(((2-((aminoiminomethyl)amino)-4-thiazolyl)methyl)sulfonyl)ethyl)amino)methylene)-4-bromo-N-(4-Bromobenzene-1-sulfonyl)-N'-[2-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfonyl)ethyl]methanimidamideBenzenesulfonamide, N-[[[2-[[[2-[(aminoiminomethyl)amino]-4-thiazolyl]methyl]sulfonyl]ethyl]amino]methylene]-4-bromo-
Database identifiers
- CAS
152675-29-1- PubChem CID
- 148376
- DTXSID
DTXSID50165097- Nikkaji
- J578.294E
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 215 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 766
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Compound notes
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