2-chloro-N-[4-(propan-2-yl)benzenesulfonyl]ethanimidamide

• ChemBase ID: 78936
• Molecular Formular: C11H15ClN2O2S
• Molecular Mass: 274.767
• Monoisotopic Mass: 274.05427641
• SMILES: S(=O)(=O)(c1ccc(cc1)C(C)C)NC(=N)CCl
• Canonical SMILES: ClCC(=N)NS(=O)(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C11H15ClN2O2S/c1-8(2)9-3-5-10(6-4-9)17(15,16)14-11(13)7-12/h3-6,8H,7H2,1-2H3,(H2,13,14)
• InChIKey: YNAWGUMWXAGUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(propan-2-yl)benzenesulfonyl]ethanimidamide
• IUPAC Traditional name: 2-chloro-N-(4-isopropylbenzenesulfonyl)ethanimidamide
• Synonyms: N1-(2-chloroethanimidoyl)-4-isopropylbenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00117147
• PubChem SID: 162043699
• PubChem CID: 9582099

CALCULATED PROPERTIES

• Acid pKa: 10.004505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.362876
• LogD (pH = 7.4): 2.361944
• Log P: 2.3628993
• Molar Refractivity: 79.1978 cm^3
• Polarizability: 27.321348 Å^3
• Polar Surface Area: 70.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true