JMR
- Molecular formula
- C12 H15 Br Cl N3 O2 S
- Molecular weight (g/mol)
- 380.7
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(E)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide
- SMILES
- c1cc(c(cc1Cl)Br)CS(=O)(=O)NC2CCN(C2)C=N
- Isomeric SMILES
- [H]/N=CN1CC[C@@H](C1)NS(=O)(=O)Cc2ccc(cc2Br)Cl
- InChI
- InChI=1S/C12H15BrClN3O2S/c13-12-5-10(14)2-1-9(12)7-20(18,19)16-11-3-4-17(6-11)8-15/h1-2,5,8,11,15-16H,3-4,6-7H2/b15-8-/t11-/m0/s1
- InChIKey
- JCYNDVNUPRPXTG-LWHXSLQUSA-N
Chemical & physical properties
- HBA
- 3
- HBD
- 2
- TPSA (Ų)
- 73.26
- cLogP
- 2.2
- Chiral atoms
- 1
- Molar refractivity
- 83.67
- Rings
- 2
- Aromatic rings
- 1
- Fraction Csp³
- 0.42
- Formal charge
- 0
Calculated properties
QED0.607
NPScore-0.321416669
SAScore7.844318207