4-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]benzene-1-sulfonamide

• ChemBase ID: 137238
• Molecular Formular: C17H22N2O4S2
• Molecular Mass: 382.49758
• Monoisotopic Mass: 382.10209919
• SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H22N2O4S2/c1-14-4-8-16(9-5-14)24(20,21)18-12-3-13-19-25(22,23)17-10-6-15(2)7-11-17/h4-11,18-19H,3,12-13H2,1-2H3
• InChIKey: CPLSMCROYRDLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]benzenesulfonamide
• Synonyms: N,N′-Di-p-tosyl-1,3-diaminopropane; N,N′-二对甲苯磺酰基-1,3-二氨基丙烷

Database IDs

• CAS Number: 53364-99-1
• MDL Number: MFCD00192116
• PubChem SID: 162231503; 24863280
• PubChem CID: 3731938

CALCULATED PROPERTIES

• Acid pKa: 10.102877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5211732
• LogD (pH = 7.4): 2.5204206
• Log P: 2.5211828
• Molar Refractivity: 99.204 cm^3
• Polarizability: 39.54603 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: (CH3C6H4SO2NHCH2)2CH2