3-amino-N-cyclohexylbenzene-1-sulfonamide

• ChemBase ID: 815873
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: c1(cc(ccc1)N)S(=O)(=O)NC1CCCCC1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C12H18N2O2S/c13-10-5-4-8-12(9-10)17(15,16)14-11-6-2-1-3-7-11/h4-5,8-9,11,14H,1-3,6-7,13H2
• InChIKey: DFMAKCBJDOFYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclohexylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-cyclohexylbenzenesulfonamide
• Synonyms: N-CYCLOHEXYL 3-AMINOBENZENESULFONAMIDE

Database IDs

• CAS Number: 61886-26-8

CALCULATED PROPERTIES

• Acid pKa: 10.249576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7729135
• LogD (pH = 7.4): 1.7727488
• Log P: 1.7732972
• Molar Refractivity: 68.8272 cm^3
• Polarizability: 27.067492 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%