2-amino-N-cyclohexyl-N-methylbenzene-1-sulfonamide

• ChemBase ID: 89874
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: S(=O)(=O)(c1ccccc1N)N(C1CCCCC1)C
• Canonical SMILES: Nc1ccccc1S(=O)(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C13H20N2O2S/c1-15(11-7-3-2-4-8-11)18(16,17)13-10-6-5-9-12(13)14/h5-6,9-11H,2-4,7-8,14H2,1H3
• InChIKey: IPEHSCPRVOWQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-cyclohexyl-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-N-cyclohexyl-N-methylbenzenesulfonamide
• Synonyms: 2-Amino-N-cyclohexyl-N-methylbenzenesulphonamide; 2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide; 2-氨基-N-甲基-N-环己基苯磺酰胺

Database IDs

• CAS Number: 70693-59-3
• EC Number: 274-775-0
• MDL Number: MFCD02093750
• PubChem SID: 24874265; 162076729
• PubChem CID: 116814

CALCULATED PROPERTIES

• Acid pKa: 17.660292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9969274
• LogD (pH = 7.4): 1.9969727
• Log P: 1.9969733
• Molar Refractivity: 73.7239 cm^3
• Polarizability: 28.907125 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-101 °C(lit.); 98-101°C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: H2NC6H4SO2N(C6H11)CH3

DETAILS

Sigma Aldrich - 522325

Packaging
25 g in glass bottle