N,N-bis(2-chloroprop-2-en-1-yl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 79623
• Molecular Formular: C13H15Cl2NO2S
• Molecular Mass: 320.2347
• Monoisotopic Mass: 319.02005509
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N(CC(=C)Cl)CC(=C)Cl
• Canonical SMILES: ClC(=C)CN(S(=O)(=O)c1ccc(cc1)C)CC(=C)Cl
• InChI: InChI=1S/C13H15Cl2NO2S/c1-10-4-6-13(7-5-10)19(17,18)16(8-11(2)14)9-12(3)15/h4-7H,2-3,8-9H2,1H3
• InChIKey: BUALFGQTFBAERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(2-chloroprop-2-en-1-yl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N,N-bis(2-chloroprop-2-en-1-yl)-4-methylbenzenesulfonamide
• Synonyms: N1,N1-di(2-chloroallyl)-4-methylbenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00102146
• PubChem SID: 162044386
• PubChem CID: 2775255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.476076
• LogD (pH = 7.4): 3.476076
• Log P: 3.476076
• Molar Refractivity: 80.8083 cm^3
• Polarizability: 31.632603 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true