Ethanesulfonic acid-4-[(3-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1)
Basic information
- CAS
30885-67-7- Standard SMILES
CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2cccc(C(=O)Nc3ccc(S(=O)(=O)F)cc3)c2)c(Cl)c1.CCS(=O)(=O)O- InChIKey
AMERDAARSIXTPT-UHFFFAOYSA-N- Molecular formula
- C27H30ClFN6O7S2
- Average molar mass
- 669.1 g/mol
- Monoisotopic mass
- 668.1289955
Names & identifiers
- Preferred name
- Ethanesulfonic acid-4-[(3-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1)
- IUPAC
- 4-[[3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzoyl]amino]benzenesulfonyl fluoride;ethanesulfonic acid
Names & synonyms
30885-67-7NSC137767ethanesulfonic acid- 4-[(3-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1)DTXSID10300588NSC-137767DS-0147094-[[3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzoyl]amino]benzenesulfonyl fluorideEthanesulfonic acid--4-(3-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl}benzamido)benzene-1-sulfonyl fluoride (1/1)
Database identifiers
- CAS
30885-67-7- PubChem CID
- 283279
- DTXSID
DTXSID10300588
Properties
Computed structural properties
- Topological polar surface area
- 224 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,130
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Compound notes
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