3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 823866
• Molecular Formular: C15H22FN3O3S
• Molecular Mass: 343.4168832
• Monoisotopic Mass: 343.1365908
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C[C@@H](N(C)C)CCCC2)c(cc1)F)N
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C15H22FN3O3S/c1-18(2)11-5-3-4-8-19(10-11)15(20)13-9-12(23(17,21)22)6-7-14(13)16/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,17,21,22)/t11-/m0/s1
• InChIKey: JUDONDPQVZGJGI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-4-fluorobenzenesulfonamide
• Synonyms: 3-{[(3S)-3-(dimethylamino)azepan-1-yl]carbonyl}-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.657869
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2489297
• LogD (pH = 7.4): -0.65505457
• Log P: 0.5583861
• Molar Refractivity: 87.1354 cm^3
• Polarizability: 33.7151 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.39
• LOG S: -2.68
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3