N-[(1R,3R)-3-aminocyclopentyl]-4-methoxy-3,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 386891
• Molecular Formular: C14H22N2O3S
• Molecular Mass: 298.40108
• Monoisotopic Mass: 298.13511357
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)OC)C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: COc1c(C)cc(cc1C)S(=O)(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C14H22N2O3S/c1-9-6-13(7-10(2)14(9)19-3)20(17,18)16-12-5-4-11(15)8-12/h6-7,11-12,16H,4-5,8,15H2,1-3H3/t11-,12-/m1/s1
• InChIKey: WXIOPEVTIJXKDF-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-4-methoxy-3,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-4-methoxy-3,5-dimethylbenzenesulfonamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-4-methoxy-3,5-dimethylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.647647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5577602
• LogD (pH = 7.4): -0.9964925
• Log P: 1.076102
• Molar Refractivity: 79.3548 cm^3
• Polarizability: 31.665718 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -2.26
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3