5-amino-2-chloro-N-cyclopropyl-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 279059
• Molecular Formular: C9H10ClFN2O2S
• Molecular Mass: 264.7043032
• Monoisotopic Mass: 264.01355447
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)F)N)NC1CC1
• Canonical SMILES: Clc1cc(F)c(cc1S(=O)(=O)NC1CC1)N
• InChI: InChI=1S/C9H10ClFN2O2S/c10-6-3-7(11)8(12)4-9(6)16(14,15)13-5-1-2-5/h3-5,13H,1-2,12H2
• InChIKey: WBRHKYHOKBIMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-cyclopropyl-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-chloro-N-cyclopropyl-4-fluorobenzenesulfonamide
• Synonyms: 5-amino-2-chloro-N-cyclopropyl-4-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12791472
• PubChem SID: 164334969
• PubChem CID: 54595117

CALCULATED PROPERTIES

• Acid pKa: 8.703356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1860943
• LogD (pH = 7.4): 1.1677152
• Log P: 1.1863378
• Molar Refractivity: 60.0454 cm^3
• Polarizability: 23.296244 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%