ebrotidine S-oxide
Basic information
- CAS
152675-30-4- Standard SMILES
NC(N)=Nc1nc(CS(=O)CCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1- InChIKey
HOBKUPLYEIQOED-UHFFFAOYSA-N- Molecular formula
- C14H17BrN6O3S3
- Average molar mass
- 493.4 g/mol
- Monoisotopic mass
- 491.97076
Overview
a metabolite of ebrotidine; structure given in first source
Names & identifiers
- Preferred name
- ebrotidine S-oxide
- IUPAC
- N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfinyl]ethyl]methanimidamide
- English name
- ebrotidine S-oxide
- Molecular formula
- C14H17BrN6O3S3
- Molecular weight
- 493.43
Names & synonyms
Ebrotidine S-oxide152675-30-4RefChem:136185N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfinyl]ethyl]methanimidamideDTXSID90934567Benzenesulfonamide, N-(((2-(((2-((aminoiminomethyl)amino)-4-thiazolyl)methyl)sulfinyl)ethyl)amino)methylene)-4-bromo-N-(4-Bromobenzene-1-sulfonyl)-N'-(2-{[2-(carbamimidoylamino)-1,3-thiazol-4-yl]methanesulfinyl}ethyl)methanimidamideN-(4-Bromobenzene-1-sulfonyl)-N'-{2-[(2-carbamimidamido-1,3-thiazol-4-yl)methanesulfinyl]ethyl}methanimidamideBenzenesulfonamide, N-[[[2-[[[2-[(aminoiminomethyl)amino]-4-thiazolyl]methyl]sulfinyl]ethyl]amino]methylene]-4-bromo-
Database identifiers
- CAS
152675-30-4- PubChem CID
- 148374
- DTXSID
DTXSID90934567- Nikkaji
- J578.295C
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 209 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 657
Physicochemical properties
- Boiling point
- 726.387 · 726.387±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.829 · 1.829±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.893 · 4.893±0.40(predicted)
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Related reactions
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Compound notes
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