3-amino-N-cyclopropylbenzene-1-sulfonamide

• ChemBase ID: 55967
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S(=O)(=O)(NC1CC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C9H12N2O2S/c10-7-2-1-3-9(6-7)14(12,13)11-8-4-5-8/h1-3,6,8,11H,4-5,10H2
• InChIKey: MEFGSBDEWJXTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclopropylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-cyclopropylbenzenesulfonamide
• Synonyms: 3-Amino-N-cyclopropylbenzenesulfonamide; 3-Amino-N-cyclopropylbenzenesulphonamide 97%

Database IDs

• CAS Number: 459434-39-0
• MDL Number: MFCD07022080
• PubChem SID: 162060730
• PubChem CID: 5303061

CALCULATED PROPERTIES

• Acid pKa: 10.24957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4392829
• LogD (pH = 7.4): 0.43904382
• Log P: 0.43959123
• Molar Refractivity: 55.0242 cm^3
• Polarizability: 21.560806 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.398

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep cold
• TSCA Listed: false

Product Information

• Purity: 95%; 98%