3-{3-[1-(dimethylamino)ethyl]phenyl}-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 449559
• Molecular Formular: C21H26N2O4S
• Molecular Mass: 402.50714
• Monoisotopic Mass: 402.16132832
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(C(N(C)C)C)ccc1)N1CCCC1
• Canonical SMILES: CC(c1cccc(c1)c1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)O)N(C)C
• InChI: InChI=1S/C21H26N2O4S/c1-15(22(2)3)16-7-6-8-17(11-16)18-12-19(21(24)25)14-20(13-18)28(26,27)23-9-4-5-10-23/h6-8,11-15H,4-5,9-10H2,1-3H3,(H,24,25)
• InChIKey: KJUOHHJZOLURHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(dimethylamino)ethyl]phenyl}-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-{3-[1-(dimethylamino)ethyl]phenyl}-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 3'-[1-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6620145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3595442
• LogD (pH = 7.4): 0.36102563
• Log P: 0.3631438
• Molar Refractivity: 110.9042 cm^3
• Polarizability: 44.391247 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.92
• LOG S: -5.48
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5