4-[[4-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methylcarbamoylamino]-2-methylbenzenesulfonyl fluoride;ethanesulfonic acid
Basic information
- CAS
21322-73-6- Standard SMILES
CCS(=O)(=O)O.Cc1cc(NC(=O)NCc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)ccc1S(=O)(=O)F- InChIKey
QNTQODOCEDOHBL-UHFFFAOYSA-N- Molecular formula
- C22H30FN7O6S2
- Average molar mass
- 571.7 g/mol
- Monoisotopic mass
- 571.16830221
Names & identifiers
- Preferred name
- 4-[[4-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methylcarbamoylamino]-2-methylbenzenesulfonyl fluoride;ethanesulfonic acid
- IUPAC
- 4-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methylcarbamoylamino]-2-methylbenzenesulfonyl fluoride;ethanesulfonic acid
Names & synonyms
21322-73-6NSC123463DTXSID50298490NSC-123463Ethanesulfonic acid,6-diamino-2,2-dimethyl-s-triazin-1(2H)-yl)benzyl]ureido]-o-toluenesulfonyl fluoride (1:1)Ethanesulfonic acid--4-[({[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl]methyl}carbamoyl)amino]-2-methylbenzene-1-sulfonyl fluoride (1/1)
Database identifiers
- CAS
21322-73-6- PubChem CID
- 276175
- DTXSID
DTXSID50298490
Properties
Computed structural properties
- Topological polar surface area
- 226 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 968
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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