5-amino-N-(4-iodophenyl)-2-methylbenzene-1-sulfonamide

• ChemBase ID: 229671
• Molecular Formular: C13H13IN2O2S
• Molecular Mass: 388.22399
• Monoisotopic Mass: 387.97424667
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)Nc1ccc(I)cc1
• Canonical SMILES: Ic1ccc(cc1)NS(=O)(=O)c1cc(N)ccc1C
• InChI: InChI=1S/C13H13IN2O2S/c1-9-2-5-11(15)8-13(9)19(17,18)16-12-6-3-10(14)4-7-12/h2-8,16H,15H2,1H3
• InChIKey: OFXIXSNOPUZXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(4-iodophenyl)-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(4-iodophenyl)-2-methylbenzenesulfonamide
• Synonyms: 5-Amino-N-(4-iodo-phenyl)-2-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03150170
• PubChem SID: 164285581
• PubChem CID: 3388856

CALCULATED PROPERTIES

• Acid pKa: 7.8864894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0719273
• LogD (pH = 7.4): 2.9675894
• Log P: 3.074351
• Molar Refractivity: 85.9943 cm^3
• Polarizability: 33.232773 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.521

Product Information

• Purity: 95%