S-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-cyanoethyl)ethane-1-sulfonamido

• ChemBase ID: 81494
• Molecular Formular: C12H11ClN4O4S
• Molecular Mass: 342.75814
• Monoisotopic Mass: 342.01895353
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])N(CCC#N)CCC#N
• Canonical SMILES: N#CCCN(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)CCC#N
• InChI: InChI=1S/C12H11ClN4O4S/c13-11-4-3-10(9-12(11)17(18)19)22(20,21)16(7-1-5-14)8-2-6-15/h3-4,9H,1-2,7-8H2
• InChIKey: AQWMRWWYEAOMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-cyanoethyl)ethane-1-sulfonamido
• IUPAC Traditional name: S-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-cyanoethyl)ethanesulfonamido
• Synonyms: N1,N1-di(2-cyanoethyl)-4-chloro-3-nitrobenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00830097
• PubChem SID: 162068613
• PubChem CID: 2777388

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1165473
• LogD (pH = 7.4): 1.1165473
• Log P: 1.1165473
• Molar Refractivity: 79.6654 cm^3
• Polarizability: 30.362797 Å^3
• Polar Surface Area: 130.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true