N-(3-aminopropyl)-N-cyclopropyl-3-fluorobenzene-1-sulfonamide hydrochloride

• ChemBase ID: 243712
• Molecular Formular: C12H18ClFN2O2S
• Molecular Mass: 308.7999232
• Monoisotopic Mass: 308.07615473
• SMILES: S(=O)(=O)(N(C1CC1)CCCN)c1cc(F)ccc1.Cl
• Canonical SMILES: NCCCN(S(=O)(=O)c1cccc(c1)F)C1CC1.Cl
• InChI: InChI=1S/C12H17FN2O2S.ClH/c13-10-3-1-4-12(9-10)18(16,17)15(8-2-7-14)11-5-6-11;/h1,3-4,9,11H,2,5-8,14H2;1H
• InChIKey: LLNJOEZMPFXOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-N-cyclopropyl-3-fluorobenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(3-aminopropyl)-N-cyclopropyl-3-fluorobenzenesulfonamide hydrochloride
• Synonyms: N-(3-aminopropyl)-N-cyclopropyl-3-fluorobenzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22578734
• PubChem SID: 164299622
• PubChem CID: 71757323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1105933
• LogD (pH = 7.4): -1.3855247
• Log P: 0.89787114
• Molar Refractivity: 68.2521 cm^3
• Polarizability: 27.152744 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.961

Product Information

• Purity: 95%